1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea

C23H20ClN3O — CID 42697323

IUPAC1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea
SMILESN#CCCN(C(=O)Nc1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20ClN3O/c24-20-12-14-21(15-13-20)26-23(28)27(17-7-16-25)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-15,22H,7,17H2,(H,26,28)
InChIKeyDFDSDXRAILXKSG-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.88
Rot. Bonds6

About 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea

1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea (PubChem CID 42697323) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea
PubChem CID42697323
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea
SMILESN#CCCN(C(=O)Nc1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20ClN3O/c24-20-12-14-21(15-13-20)26-23(28)27(17-7-16-25)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-15,22H,7,17H2,(H,26,28)
InChIKeyDFDSDXRAILXKSG-UHFFFAOYSA-N
XLogP5.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 4541691
(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
CID 11792903
1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea
CID 2812361
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide
CID 86910162
2-amino-N-(4-chlorophenyl)-2-phenylacetamide
CID 24702199
1-amino-3-(4-chlorophenyl)-1-phenylurea
CID 174468778
1-benzyl-3-(4-chlorophenyl)-1-(1-cyclopropylethyl)urea
CID 550184
2-[acetyl(1-phenylethyl)amino]-N-(4-chlorophenyl)acetamide
CID 113162054
1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea
CID 134113074
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea?
The IUPAC name of 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea (CID 42697323) is 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea.
What is the SMILES notation for 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea?
The canonical SMILES for 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea is N#CCCN(C(=O)Nc1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea?
The InChIKey is DFDSDXRAILXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c24-20-12-14-21(15-13-20)26-23(28)27(17-7-16-25)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-15,22H,7,17H2,(H,26,28).
What are the key properties of 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea?
1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea has a molecular weight of 389.89 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-chlorophenyl)-1-(2-cyanoethyl)urea is sourced from PubChem (CID 42697323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).