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

C36H38Cl2N10O4 — CID 157450897

IUPAC1-[[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
SMILESCN(C)c1cc(Cl)ccc1CNC(=O)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1N1CCCC1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C19H20ClN5O2.C17H18ClN5O2/c20-13-7-6-12(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;1-23(2)14-8-11(18)7-6-10(14)9-19-16(24)20-12-4-3-5-13-15(12)22-17(25)21-13/h3-7,10H,1-2,8-9,11H2,(H2,21,22,26)(H2,23,24,27);3-8H,9H2,1-2H3,(H2,19,20,24)(H2,21,22,25)
InChIKeyBSUFEYPNKMHZOH-UHFFFAOYSA-N
MW745.67 g/mol
LogP6.33
Rot. Bonds8

About 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

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 (PubChem CID 157450897) has the molecular formula C36H38Cl2N10O4 and a molecular weight of 745.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID157450897
Molecular FormulaC36H38Cl2N10O4
Molecular Weight745.67 g/mol
Exact Mass744.25
IUPAC Name1-[[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
SMILESCN(C)c1cc(Cl)ccc1CNC(=O)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1N1CCCC1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C19H20ClN5O2.C17H18ClN5O2/c20-13-7-6-12(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;1-23(2)14-8-11(18)7-6-10(14)9-19-16(24)20-12-4-3-5-13-15(12)22-17(25)21-13/h3-7,10H,1-2,8-9,11H2,(H2,21,22,26)(H2,23,24,27);3-8H,9H2,1-2H3,(H2,19,20,24)(H2,21,22,25)
InChIKeyBSUFEYPNKMHZOH-UHFFFAOYSA-N
XLogP6.33
TPSA186.04 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.67
LogP ≤ 56.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1cc(Cl)ccc1CNC(=O)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1N1CCCC1)Nc1cccc2[nH]c(=O)[nH]c12.
What is the InChIKey of 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?
The InChIKey is BSUFEYPNKMHZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2.C17H18ClN5O2/c20-13-7-6-12(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;1-23(2)14-8-11(18)7-6-10(14)9-19-16(24)20-12-4-3-5-13-15(12)22-17(25)21-13/h3-7,10H,1-2,8-9,11H2,(H2,21,22,26)(H2,23,24,27);3-8H,9H2,1-2H3,(H2,19,20,24)(H2,21,22,25).
What are the key properties of 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?
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 has a molecular weight of 745.67 g/mol, XLogP of 6.33, 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-(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 is sourced from PubChem (CID 157450897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).