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

C39H42Cl2N10O4 — CID 67448527

IUPAC1-[(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
SMILESO=C(NCc1ccc(Cl)cc1N1CCCC1)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1N1CCCCC1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C20H22ClN5O2.C19H20ClN5O2/c21-14-8-7-13(17(11-14)26-9-2-1-3-10-26)12-22-19(27)23-15-5-4-6-16-18(15)25-20(28)24-16;20-13-7-6-12(16(10-13)25-8-1-2-9-25)11-21-18(26)22-14-4-3-5-15-17(14)24-19(27)23-15/h4-8,11H,1-3,9-10,12H2,(H2,22,23,27)(H2,24,25,28);3-7,10H,1-2,8-9,11H2,(H2,21,22,26)(H2,23,24,27)
InChIKeyNMRVVQPVODOQNF-UHFFFAOYSA-N
MW785.74 g/mol
LogP7.25
Rot. Bonds8

About 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

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 (PubChem CID 67448527) has the molecular formula C39H42Cl2N10O4 and a molecular weight of 785.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID67448527
Molecular FormulaC39H42Cl2N10O4
Molecular Weight785.74 g/mol
Exact Mass784.28
IUPAC Name1-[(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
SMILESO=C(NCc1ccc(Cl)cc1N1CCCC1)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1N1CCCCC1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C20H22ClN5O2.C19H20ClN5O2/c21-14-8-7-13(17(11-14)26-9-2-1-3-10-26)12-22-19(27)23-15-5-4-6-16-18(15)25-20(28)24-16;20-13-7-6-12(16(10-13)25-8-1-2-9-25)11-21-18(26)22-14-4-3-5-15-17(14)24-19(27)23-15/h4-8,11H,1-3,9-10,12H2,(H2,22,23,27)(H2,24,25,28);3-7,10H,1-2,8-9,11H2,(H2,21,22,26)(H2,23,24,27)
InChIKeyNMRVVQPVODOQNF-UHFFFAOYSA-N
XLogP7.25
TPSA186.04 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.74
LogP ≤ 57.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccc(Cl)cc1N1CCCC1)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1N1CCCCC1)Nc1cccc2[nH]c(=O)[nH]c12.
What is the InChIKey of 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?
The InChIKey is NMRVVQPVODOQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2.C19H20ClN5O2/c21-14-8-7-13(17(11-14)26-9-2-1-3-10-26)12-22-19(27)23-15-5-4-6-16-18(15)25-20(28)24-16;20-13-7-6-12(16(10-13)25-8-1-2-9-25)11-21-18(26)22-14-4-3-5-15-17(14)24-19(27)23-15/h4-8,11H,1-3,9-10,12H2,(H2,22,23,27)(H2,24,25,28);3-7,10H,1-2,8-9,11H2,(H2,21,22,26)(H2,23,24,27).
What are the key properties of 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?
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 has a molecular weight of 785.74 g/mol, XLogP of 7.25, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67448527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).