1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea

C30H35Cl2N7O4 — CID 160882960

IUPAC1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
SMILESNCc1ccc(Cl)cc1N1CCC(O)C1.O=C(NCc1ccc(Cl)cc1N1CCC(O)C1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C19H20ClN5O3.C11H15ClN2O/c20-12-5-4-11(16(8-12)25-7-6-13(26)10-25)9-21-18(27)22-14-2-1-3-15-17(14)24-19(28)23-15;12-9-2-1-8(6-13)11(5-9)14-4-3-10(15)7-14/h1-5,8,13,26H,6-7,9-10H2,(H2,21,22,27)(H2,23,24,28);1-2,5,10,15H,3-4,6-7,13H2
InChIKeySNGPNDCXDXEJMR-UHFFFAOYSA-N
MW628.56 g/mol
LogP3.77
Rot. Bonds6

About 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea

1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea (PubChem CID 160882960) has the molecular formula C30H35Cl2N7O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
PubChem CID160882960
Molecular FormulaC30H35Cl2N7O4
Molecular Weight628.56 g/mol
Exact Mass627.21
IUPAC Name1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
SMILESNCc1ccc(Cl)cc1N1CCC(O)C1.O=C(NCc1ccc(Cl)cc1N1CCC(O)C1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C19H20ClN5O3.C11H15ClN2O/c20-12-5-4-11(16(8-12)25-7-6-13(26)10-25)9-21-18(27)22-14-2-1-3-15-17(14)24-19(28)23-15;12-9-2-1-8(6-13)11(5-9)14-4-3-10(15)7-14/h1-5,8,13,26H,6-7,9-10H2,(H2,21,22,27)(H2,23,24,28);1-2,5,10,15H,3-4,6-7,13H2
InChIKeySNGPNDCXDXEJMR-UHFFFAOYSA-N
XLogP3.77
TPSA162.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 53.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea with MolForge

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Related Compounds

1-[(4-Chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
CID 53475699
1-(4-chloro-2-(3-hydroxypyrrolidin-1-yl)benzyl)-3-(2,3-dihydro-2-oxo-1H-benzo[d]imidazol-4-yl)urea
CID 53475915
1-[(4-Chloro-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
CID 67448527
1-[[4-Chloro-2-(dimethylamino)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-chlorophenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
CID 67452829
3-[2-[3-[[1-[(4-Chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea
CID 71054631
1-[[4-Chloro-2-(dimethylamino)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
CID 157450897
3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea
CID 25096042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The IUPAC name of 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea (CID 160882960) is 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea.
What is the SMILES notation for 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The canonical SMILES for 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea is NCc1ccc(Cl)cc1N1CCC(O)C1.O=C(NCc1ccc(Cl)cc1N1CCC(O)C1)Nc1cccc2[nH]c(=O)[nH]c12.
What is the InChIKey of 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The InChIKey is SNGPNDCXDXEJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3.C11H15ClN2O/c20-12-5-4-11(16(8-12)25-7-6-13(26)10-25)9-21-18(27)22-14-2-1-3-15-17(14)24-19(28)23-15;12-9-2-1-8(6-13)11(5-9)14-4-3-10(15)7-14/h1-5,8,13,26H,6-7,9-10H2,(H2,21,22,27)(H2,23,24,28);1-2,5,10,15H,3-4,6-7,13H2.
What are the key properties of 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea has a molecular weight of 628.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-chlorophenyl]pyrrolidin-3-ol;1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea is sourced from PubChem (CID 160882960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).