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

C32H31Cl2N9O4 — CID 67452829

IUPAC1-[[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
SMILESCN(C)c1cc(Cl)ccc1CNC(=O)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C17H18ClN5O2.C15H13ClN4O2/c1-23(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;16-10-6-4-9(5-7-10)8-17-14(21)18-11-2-1-3-12-13(11)20-15(22)19-12/h3-8H,9H2,1-2H3,(H2,19,20,24)(H2,21,22,25);1-7H,8H2,(H2,17,18,21)(H2,19,20,22)
InChIKeyPHIAXCLQGQLWQD-UHFFFAOYSA-N
MW676.57 g/mol
LogP5.73
Rot. Bonds7

About 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

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 (PubChem CID 67452829) has the molecular formula C32H31Cl2N9O4 and a molecular weight of 676.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID67452829
Molecular FormulaC32H31Cl2N9O4
Molecular Weight676.57 g/mol
Exact Mass675.19
IUPAC Name1-[[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
SMILESCN(C)c1cc(Cl)ccc1CNC(=O)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C17H18ClN5O2.C15H13ClN4O2/c1-23(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;16-10-6-4-9(5-7-10)8-17-14(21)18-11-2-1-3-12-13(11)20-15(22)19-12/h3-8H,9H2,1-2H3,(H2,19,20,24)(H2,21,22,25);1-7H,8H2,(H2,17,18,21)(H2,19,20,22)
InChIKeyPHIAXCLQGQLWQD-UHFFFAOYSA-N
XLogP5.73
TPSA182.80 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.57
LogP ≤ 55.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

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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-chlorophenyl)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-chlorophenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea (CID 67452829) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1cc(Cl)ccc1CNC(=O)Nc1cccc2[nH]c(=O)[nH]c12.O=C(NCc1ccc(Cl)cc1)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-chlorophenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The InChIKey is PHIAXCLQGQLWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2.C15H13ClN4O2/c1-23(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;16-10-6-4-9(5-7-10)8-17-14(21)18-11-2-1-3-12-13(11)20-15(22)19-12/h3-8H,9H2,1-2H3,(H2,19,20,24)(H2,21,22,25);1-7H,8H2,(H2,17,18,21)(H2,19,20,22).
What are the key properties of 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?
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 has a molecular weight of 676.57 g/mol, XLogP of 5.73, 7 rotatable bonds, 8 hydrogen bond donors, and 5 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-chlorophenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea is sourced from PubChem (CID 67452829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).