1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea

C70H88N20O10 — CID 158758431

IUPAC1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
SMILESCOc1ccccc1C1CCCN1C(=O)CNC(=O)NCc1ccc(C)nc1.Nc1ccc(CNC(=O)NCC(=O)N2CCCC2c2ccccn2)cn1.Nc1ccc(CNC(=O)NCC(=O)N2CCCO2)cn1.Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C21H26N4O3.C19H23N5O2.C18H22N6O2.C12H17N5O3/c1-15-9-10-16(12-22-15)13-23-21(27)24-14-20(26)25-11-5-7-18(25)17-6-3-4-8-19(17)28-2;20-16-7-5-14(6-8-16)11-22-19(26)23-13-18(25)24-10-2-4-17(24)15-3-1-9-21-12-15;19-16-7-6-13(10-21-16)11-22-18(26)23-12-17(25)24-9-3-5-15(24)14-4-1-2-8-20-14;13-10-3-2-9(6-14-10)7-15-12(19)16-8-11(18)17-4-1-5-20-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H2,23,24,27);1,3,5-9,12,17H,2,4,10-11,13,20H2,(H2,22,23,26);1-2,4,6-8,10,15H,3,5,9,11-12H2,(H2,19,21)(H2,22,23,26);2-3,6H,1,4-5,7-8H2,(H2,13,14)(H2,15,16,19)/t;17-;;/m.1../s1
InChIKeyIOJBSEQGAOTROC-QSPMGRJTSA-N
MW1369.60 g/mol
LogP5.24
Rot. Bonds20

About 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea

1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea (PubChem CID 158758431) has the molecular formula C70H88N20O10 and a molecular weight of 1369.60 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
PubChem CID158758431
Molecular FormulaC70H88N20O10
Molecular Weight1369.60 g/mol
Exact Mass1368.70
IUPAC Name1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
SMILESCOc1ccccc1C1CCCN1C(=O)CNC(=O)NCc1ccc(C)nc1.Nc1ccc(CNC(=O)NCC(=O)N2CCCC2c2ccccn2)cn1.Nc1ccc(CNC(=O)NCC(=O)N2CCCO2)cn1.Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C21H26N4O3.C19H23N5O2.C18H22N6O2.C12H17N5O3/c1-15-9-10-16(12-22-15)13-23-21(27)24-14-20(26)25-11-5-7-18(25)17-6-3-4-8-19(17)28-2;20-16-7-5-14(6-8-16)11-22-19(26)23-13-18(25)24-10-2-4-17(24)15-3-1-9-21-12-15;19-16-7-6-13(10-21-16)11-22-18(26)23-12-17(25)24-9-3-5-15(24)14-4-1-2-8-20-14;13-10-3-2-9(6-14-10)7-15-12(19)16-8-11(18)17-4-1-5-20-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H2,23,24,27);1,3,5-9,12,17H,2,4,10-11,13,20H2,(H2,22,23,26);1-2,4,6-8,10,15H,3,5,9,11-12H2,(H2,19,21)(H2,22,23,26);2-3,6H,1,4-5,7-8H2,(H2,13,14)(H2,15,16,19)/t;17-;;/m.1../s1
InChIKeyIOJBSEQGAOTROC-QSPMGRJTSA-N
XLogP5.24
TPSA406.73 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.60
LogP ≤ 55.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

4-[[8-(Dimethylamino)-3-[(2-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzonitrile;8-(dimethylamino)-3-[(2-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(pyridin-2-ylmethyl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(pyridin-3-ylmethyl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(pyridin-4-ylmethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 158373396
4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide;4-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3-methylpiperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide;6-[4-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-2,2-dideuterioacetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 159931359
1-[(6-Amino-3-pyridinyl)methyl]-3-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;methyl 3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]benzoate
CID 160322585
1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea
CID 161027030
Ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen
CID 163252684
1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea
CID 172960002

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea (CID 158758431) is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea is COc1ccccc1C1CCCN1C(=O)CNC(=O)NCc1ccc(C)nc1.Nc1ccc(CNC(=O)NCC(=O)N2CCCC2c2ccccn2)cn1.Nc1ccc(CNC(=O)NCC(=O)N2CCCO2)cn1.Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccnc2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
The InChIKey is IOJBSEQGAOTROC-QSPMGRJTSA-N. The full InChI is InChI=1S/C21H26N4O3.C19H23N5O2.C18H22N6O2.C12H17N5O3/c1-15-9-10-16(12-22-15)13-23-21(27)24-14-20(26)25-11-5-7-18(25)17-6-3-4-8-19(17)28-2;20-16-7-5-14(6-8-16)11-22-19(26)23-13-18(25)24-10-2-4-17(24)15-3-1-9-21-12-15;19-16-7-6-13(10-21-16)11-22-18(26)23-12-17(25)24-9-3-5-15(24)14-4-1-2-8-20-14;13-10-3-2-9(6-14-10)7-15-12(19)16-8-11(18)17-4-1-5-20-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H2,23,24,27);1,3,5-9,12,17H,2,4,10-11,13,20H2,(H2,22,23,26);1-2,4,6-8,10,15H,3,5,9,11-12H2,(H2,19,21)(H2,22,23,26);2-3,6H,1,4-5,7-8H2,(H2,13,14)(H2,15,16,19)/t;17-;;/m.1../s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea has a molecular weight of 1369.60 g/mol, XLogP of 5.24, 20 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 158758431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).