3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate

C77H94N16O9 — CID 160677228

IUPAC3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate
SMILESC.C.C1CCOC1.CCCC(=O)CNC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.CCO.CCn1c(-c2ccc3ncn(Cc4ccccc4)c3c2)n[nH]c1=O.COC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.NN.NNC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.O
InChIInChI=1S/C20H21N3O2.C18H17N5O.C16H14N2O2.C15H14N4O.C4H8O.C2H6O.2CH4.H4N2.H2O/c1-2-6-17(24)12-21-20(25)16-9-10-18-19(11-16)23(14-22-18)13-15-7-4-3-5-8-15;1-2-23-17(20-21-18(23)24)14-8-9-15-16(10-14)22(12-19-15)11-13-6-4-3-5-7-13;1-20-16(19)13-7-8-14-15(9-13)18(11-17-14)10-12-5-3-2-4-6-12;16-18-15(20)12-6-7-13-14(8-12)19(10-17-13)9-11-4-2-1-3-5-11;1-2-4-5-3-1;1-2-3;;;1-2;/h3-5,7-11,14H,2,6,12-13H2,1H3,(H,21,25);3-10,12H,2,11H2,1H3,(H,21,24);2-9,11H,10H2,1H3;1-8,10H,9,16H2,(H,18,20);1-4H2;3H,2H2,1H3;2*1H4;1-2H2;1H2
InChIKeyPAKPMOVQAJHZJP-UHFFFAOYSA-N
MW1387.70 g/mol
LogP10.46
Rot. Bonds17

About 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate

3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate (PubChem CID 160677228) has the molecular formula C77H94N16O9 and a molecular weight of 1387.70 g/mol. Its IUPAC name is 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate.

Molecular Properties

Compound Name3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate
PubChem CID160677228
Molecular FormulaC77H94N16O9
Molecular Weight1387.70 g/mol
Exact Mass1386.74
IUPAC Name3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate
SMILESC.C.C1CCOC1.CCCC(=O)CNC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.CCO.CCn1c(-c2ccc3ncn(Cc4ccccc4)c3c2)n[nH]c1=O.COC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.NN.NNC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.O
InChIInChI=1S/C20H21N3O2.C18H17N5O.C16H14N2O2.C15H14N4O.C4H8O.C2H6O.2CH4.H4N2.H2O/c1-2-6-17(24)12-21-20(25)16-9-10-18-19(11-16)23(14-22-18)13-15-7-4-3-5-8-15;1-2-23-17(20-21-18(23)24)14-8-9-15-16(10-14)22(12-19-15)11-13-6-4-3-5-7-13;1-20-16(19)13-7-8-14-15(9-13)18(11-17-14)10-12-5-3-2-4-6-12;16-18-15(20)12-6-7-13-14(8-12)19(10-17-13)9-11-4-2-1-3-5-11;1-2-4-5-3-1;1-2-3;;;1-2;/h3-5,7-11,14H,2,6,12-13H2,1H3,(H,21,25);3-10,12H,2,11H2,1H3,(H,21,24);2-9,11H,10H2,1H3;1-8,10H,9,16H2,(H,18,20);1-4H2;3H,2H2,1H3;2*1H4;1-2H2;1H2
InChIKeyPAKPMOVQAJHZJP-UHFFFAOYSA-N
XLogP10.46
TPSA362.55 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001387.70
LogP ≤ 510.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339
Ethyl 2-[4-(morpholin-4-yl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,3-benzimidazole-5-carboxylate monohydrate
CID 139084608
2-(Dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 91545449
2-Ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate
CID 145380455
methyl 1-[(E)-4-[5-carbamoyl-2-[[2-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate
CID 153624003
benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate
CID 154957460
Methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazole-5-carboxylate
CID 156353928
Methyl 1-[4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazole-5-carboxylate
CID 156353947
ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate
CID 157158684
acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione
CID 157335969
[3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate
CID 157372182
2-[4-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;2-[4-[5-[2-(dimethylamino)ethylcarbamoyl]-3H-indol-2-yl]phenyl]-N-[3-(dimethylamino)propyl]-3H-indole-5-carboxamide;2-[4-[5-[2-(dimethylamino)ethylcarbamoyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine;N',N'-dimethylpropane-1,3-diamine;(4-methylphenyl)methanol;(4-methylphenyl)methyl 2-[4-[6-[4-(dimethylamino)butanoyl]-1H-benzimidazol-2-yl]phenyl]-3H-indole-5-carboxylate
CID 157495602

Frequently Asked Questions

What is the IUPAC name of 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate?
The IUPAC name of 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate (CID 160677228) is 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate.
What is the SMILES notation for 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate?
The canonical SMILES for 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate is C.C.C1CCOC1.CCCC(=O)CNC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.CCO.CCn1c(-c2ccc3ncn(Cc4ccccc4)c3c2)n[nH]c1=O.COC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.NN.NNC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.O.
What is the InChIKey of 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate?
The InChIKey is PAKPMOVQAJHZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C18H17N5O.C16H14N2O2.C15H14N4O.C4H8O.C2H6O.2CH4.H4N2.H2O/c1-2-6-17(24)12-21-20(25)16-9-10-18-19(11-16)23(14-22-18)13-15-7-4-3-5-8-15;1-2-23-17(20-21-18(23)24)14-8-9-15-16(10-14)22(12-19-15)11-13-6-4-3-5-7-13;1-20-16(19)13-7-8-14-15(9-13)18(11-17-14)10-12-5-3-2-4-6-12;16-18-15(20)12-6-7-13-14(8-12)19(10-17-13)9-11-4-2-1-3-5-11;1-2-4-5-3-1;1-2-3;;;1-2;/h3-5,7-11,14H,2,6,12-13H2,1H3,(H,21,25);3-10,12H,2,11H2,1H3,(H,21,24);2-9,11H,10H2,1H3;1-8,10H,9,16H2,(H,18,20);1-4H2;3H,2H2,1H3;2*1H4;1-2H2;1H2.
What are the key properties of 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate?
3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate has a molecular weight of 1387.70 g/mol, XLogP of 10.46, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbenzimidazole-5-carbohydrazide;3-(3-benzylbenzimidazol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one;3-benzyl-N-(2-oxopentyl)benzimidazole-5-carboxamide;ethanol;hydrazine;methane;methyl 3-benzylbenzimidazole-5-carboxylate;oxolane;hydrate is sourced from PubChem (CID 160677228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).