1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea

C32H29Cl2N9O4 — CID 67452828

IUPAC1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
SMILESCN(C)c1cc(Cl)ccc1CN(C(=O)Nc1cccc2[nH]c(=O)[nH]c12)N(Cc1ccc(Cl)cc1)C(=O)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C32H29Cl2N9O4/c1-41(2)26-15-21(34)14-11-19(26)17-43(32(47)38-25-8-4-6-23-28(25)40-30(45)36-23)42(16-18-9-12-20(33)13-10-18)31(46)37-24-7-3-5-22-27(24)39-29(44)35-22/h3-15H,16-17H2,1-2H3,(H,37,46)(H,38,47)(H2,35,39,44)(H2,36,40,45)
InChIKeyMOQUYXGABWBQKN-UHFFFAOYSA-N
MW674.55 g/mol
LogP6.08
Rot. Bonds7

About 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea

1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea (PubChem CID 67452828) has the molecular formula C32H29Cl2N9O4 and a molecular weight of 674.55 g/mol. Its IUPAC name is 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
PubChem CID67452828
Molecular FormulaC32H29Cl2N9O4
Molecular Weight674.55 g/mol
Exact Mass673.17
IUPAC Name1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
SMILESCN(C)c1cc(Cl)ccc1CN(C(=O)Nc1cccc2[nH]c(=O)[nH]c12)N(Cc1ccc(Cl)cc1)C(=O)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C32H29Cl2N9O4/c1-41(2)26-15-21(34)14-11-19(26)17-43(32(47)38-25-8-4-6-23-28(25)40-30(45)36-23)42(16-18-9-12-20(33)13-10-18)31(46)37-24-7-3-5-22-27(24)39-29(44)35-22/h3-15H,16-17H2,1-2H3,(H,37,46)(H,38,47)(H2,35,39,44)(H2,36,40,45)
InChIKeyMOQUYXGABWBQKN-UHFFFAOYSA-N
XLogP6.08
TPSA165.22 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.55
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N,N-dimethylaniline;1-[[4-(dimethylamino)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
CID 67460141
N-(4-chlorophenyl)-2-oxo-1,3-dihydrobenzimidazole-4-carboxamide
CID 110701251
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352861
2-(3-chlorophenyl)-N-[2-(dimethylamino)phenyl]acetamide
CID 53384824
N-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 9041038
4-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]benzamide
CID 43710258
[4-chloro-2-[(4-chlorophenyl)methyl-methylamino]phenyl]methanol
CID 114845317
2-chloro-N-[5-chloro-2-(dimethylamino)phenyl]acetamide
CID 3710309
N-[5-chloro-2-(dimethylamino)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55358736
2,5-dichloro-N-[2-(dimethylamino)phenyl]benzamide
CID 30886701
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868392
1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
CID 60605444

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The IUPAC name of 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea (CID 67452828) is 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea.
What is the SMILES notation for 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The canonical SMILES for 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea is CN(C)c1cc(Cl)ccc1CN(C(=O)Nc1cccc2[nH]c(=O)[nH]c12)N(Cc1ccc(Cl)cc1)C(=O)Nc1cccc2[nH]c(=O)[nH]c12.
What is the InChIKey of 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The InChIKey is MOQUYXGABWBQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N9O4/c1-41(2)26-15-21(34)14-11-19(26)17-43(32(47)38-25-8-4-6-23-28(25)40-30(45)36-23)42(16-18-9-12-20(33)13-10-18)31(46)37-24-7-3-5-22-27(24)39-29(44)35-22/h3-15H,16-17H2,1-2H3,(H,37,46)(H,38,47)(H2,35,39,44)(H2,36,40,45).
What are the key properties of 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea has a molecular weight of 674.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(dimethylamino)phenyl]methyl]-1-[(4-chlorophenyl)methyl-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)carbamoyl]amino]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea is sourced from PubChem (CID 67452828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).