1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate

C77H85N21O10 — CID 157297473

IUPAC1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(C(=O)C3CCCCC3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)CC(C)(C)C)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)N(C)OC)cc(-c3cccnc3)cc2[nH]1.CNC(=O)Nc1nc2c(C(=O)OC)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C22H25N5O2.C21H25N5O2.C18H20N6O3.C16H15N5O3/c1-2-24-22(29)27-21-25-18-12-16(15-9-6-10-23-13-15)11-17(19(18)26-21)20(28)14-7-4-3-5-8-14;1-5-23-20(28)26-19-24-16-10-14(13-7-6-8-22-12-13)9-15(18(16)25-19)17(27)11-21(2,3)4;1-4-20-18(26)23-17-21-14-9-12(11-6-5-7-19-10-11)8-13(15(14)22-17)16(25)24(2)27-3;1-17-16(23)21-15-19-12-7-10(9-4-3-5-18-8-9)6-11(13(12)20-15)14(22)24-2/h6,9-14H,2-5,7-8H2,1H3,(H3,24,25,26,27,29);6-10,12H,5,11H2,1-4H3,(H3,23,24,25,26,28);5-10H,4H2,1-3H3,(H3,20,21,22,23,26);3-8H,1-2H3,(H3,17,19,20,21,23)
InChIKeyBBMWDKJJFKMSCM-UHFFFAOYSA-N
MW1464.66 g/mol
LogP13.48
Rot. Bonds18

About 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate

1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate (PubChem CID 157297473) has the molecular formula C77H85N21O10 and a molecular weight of 1464.66 g/mol. Its IUPAC name is 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
PubChem CID157297473
Molecular FormulaC77H85N21O10
Molecular Weight1464.66 g/mol
Exact Mass1463.68
IUPAC Name1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(C(=O)C3CCCCC3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)CC(C)(C)C)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)N(C)OC)cc(-c3cccnc3)cc2[nH]1.CNC(=O)Nc1nc2c(C(=O)OC)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C22H25N5O2.C21H25N5O2.C18H20N6O3.C16H15N5O3/c1-2-24-22(29)27-21-25-18-12-16(15-9-6-10-23-13-15)11-17(19(18)26-21)20(28)14-7-4-3-5-8-14;1-5-23-20(28)26-19-24-16-10-14(13-7-6-8-22-12-13)9-15(18(16)25-19)17(27)11-21(2,3)4;1-4-20-18(26)23-17-21-14-9-12(11-6-5-7-19-10-11)8-13(15(14)22-17)16(25)24(2)27-3;1-17-16(23)21-15-19-12-7-10(9-4-3-5-18-8-9)6-11(13(12)20-15)14(22)24-2/h6,9-14H,2-5,7-8H2,1H3,(H3,24,25,26,27,29);6-10,12H,5,11H2,1-4H3,(H3,23,24,25,26,28);5-10H,4H2,1-3H3,(H3,20,21,22,23,26);3-8H,1-2H3,(H3,17,19,20,21,23)
InChIKeyBBMWDKJJFKMSCM-UHFFFAOYSA-N
XLogP13.48
TPSA420.78 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.66
LogP ≤ 513.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate with MolForge

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Related Compounds

N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
CID 159367096
N-[[4-[5-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-(5-benzyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-pentylbenzamide;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-pentyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
CID 159813237
N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxamide;methyl 2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-(trifluoromethyl)-3H-benzimidazole-4-carboxylate
CID 167646023
methyl 2-(ethylcarbamoylamino)-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1H-benzimidazole-4-carboxylate
CID 10027281
methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate
CID 11698281
methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
CID 44132169
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
CID 118578443
[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid
CID 142996026
2-[5-[7-[4-[[[4-[[2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetyl]oxymethyl]phenyl]methyl-methylamino]methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid
CID 148451637
ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 157079467
1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 157140922
methane;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
CID 157185826

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
The IUPAC name of 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate (CID 157297473) is 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate is CCNC(=O)Nc1nc2c(C(=O)C3CCCCC3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)CC(C)(C)C)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)N(C)OC)cc(-c3cccnc3)cc2[nH]1.CNC(=O)Nc1nc2c(C(=O)OC)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
The InChIKey is BBMWDKJJFKMSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C21H25N5O2.C18H20N6O3.C16H15N5O3/c1-2-24-22(29)27-21-25-18-12-16(15-9-6-10-23-13-15)11-17(19(18)26-21)20(28)14-7-4-3-5-8-14;1-5-23-20(28)26-19-24-16-10-14(13-7-6-8-22-12-13)9-15(18(16)25-19)17(27)11-21(2,3)4;1-4-20-18(26)23-17-21-14-9-12(11-6-5-7-19-10-11)8-13(15(14)22-17)16(25)24(2)27-3;1-17-16(23)21-15-19-12-7-10(9-4-3-5-18-8-9)6-11(13(12)20-15)14(22)24-2/h6,9-14H,2-5,7-8H2,1H3,(H3,24,25,26,27,29);6-10,12H,5,11H2,1-4H3,(H3,23,24,25,26,28);5-10H,4H2,1-3H3,(H3,20,21,22,23,26);3-8H,1-2H3,(H3,17,19,20,21,23).
What are the key properties of 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate has a molecular weight of 1464.66 g/mol, XLogP of 13.48, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 157297473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).