1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea

C23H29N3O2 — CID 59052017

IUPAC1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea
SMILESCC(C(=O)NNC(=O)NC1CCCCC1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C23H29N3O2/c1-17(22(27)25-26-23(28)24-21-13-6-3-7-14-21)20-12-8-11-19(16-20)15-18-9-4-2-5-10-18/h2,4-5,8-12,16-17,21H,3,6-7,13-15H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyHMSZAPFLFNLPEK-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.04
Rot. Bonds5

About 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea

1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea (PubChem CID 59052017) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea
PubChem CID59052017
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea
SMILESCC(C(=O)NNC(=O)NC1CCCCC1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C23H29N3O2/c1-17(22(27)25-26-23(28)24-21-13-6-3-7-14-21)20-12-8-11-19(16-20)15-18-9-4-2-5-10-18/h2,4-5,8-12,16-17,21H,3,6-7,13-15H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyHMSZAPFLFNLPEK-UHFFFAOYSA-N
XLogP4.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
2-(cyclohexylcarbamoylamino)-N-methyl-2-phenylacetamide
CID 47075852
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
1-cycloheptyl-3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
CID 119060582
1-cyclohexyl-3-(2-naphthalen-2-yloxypropanoylamino)urea
CID 4940226
2-chloro-N-cyclohexyl-2-phenylacetamide
CID 11032339
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
(2S)-N-cyclopentyl-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 6667454
N-cycloheptyl-2-phenylbutanamide
CID 2890971

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea?
The IUPAC name of 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea (CID 59052017) is 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea?
The canonical SMILES for 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea is CC(C(=O)NNC(=O)NC1CCCCC1)c1cccc(Cc2ccccc2)c1.
What is the InChIKey of 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea?
The InChIKey is HMSZAPFLFNLPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17(22(27)25-26-23(28)24-21-13-6-3-7-14-21)20-12-8-11-19(16-20)15-18-9-4-2-5-10-18/h2,4-5,8-12,16-17,21H,3,6-7,13-15H2,1H3,(H,25,27)(H2,24,26,28).
What are the key properties of 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea?
1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea has a molecular weight of 379.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-benzylphenyl)propanoylamino]-3-cyclohexylurea is sourced from PubChem (CID 59052017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).