1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea

C20H20Cl2N4O — CID 59175073

IUPAC1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H20Cl2N4O/c21-13-8-9-16(15(22)11-13)26-20(27)23-14-5-3-4-12(10-14)19-24-17-6-1-2-7-18(17)25-19/h1-2,6-9,11-12,14H,3-5,10H2,(H,24,25)(H2,23,26,27)/t12-,14+/m0/s1
InChIKeyCHSNIDBTAMZXTP-GXTWGEPZSA-N
MW403.31 g/mol
LogP5.72
Rot. Bonds3

About 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea

1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 59175073) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea
PubChem CID59175073
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H20Cl2N4O/c21-13-8-9-16(15(22)11-13)26-20(27)23-14-5-3-4-12(10-14)19-24-17-6-1-2-7-18(17)25-19/h1-2,6-9,11-12,14H,3-5,10H2,(H,24,25)(H2,23,26,27)/t12-,14+/m0/s1
InChIKeyCHSNIDBTAMZXTP-GXTWGEPZSA-N
XLogP5.72
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(5-phenylthiophen-2-yl)urea
CID 71095705
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-6-fluoro-2H-benzotriazole-4-carboxamide
CID 166240017
N-[(1S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 143700080
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(ethylamino)-3-(methylamino)benzamide;ethane
CID 143700070
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 71095713
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 59175200
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2-(4-propan-2-ylanilino)acetamide
CID 143699908
N-[(3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 143699929
cis-(1R,3S)-3-[(2,4-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324030
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 138036144
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 134061764

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea (CID 59175073) is 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is CHSNIDBTAMZXTP-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c21-13-8-9-16(15(22)11-13)26-20(27)23-14-5-3-4-12(10-14)19-24-17-6-1-2-7-18(17)25-19/h1-2,6-9,11-12,14H,3-5,10H2,(H,24,25)(H2,23,26,27)/t12-,14+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea?
1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 403.31 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 59175073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).