1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea

C18H28N2O — CID 127044775

IUPAC1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea
SMILESC[C@H](NC(=O)NCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H28N2O/c1-15(17-12-6-3-7-13-17)20-18(21)19-14-8-11-16-9-4-2-5-10-16/h2,4-5,9-10,15,17H,3,6-8,11-14H2,1H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyNCQGIXFYLPGYPB-HNNXBMFYSA-N
MW288.43 g/mol
LogP3.89
Rot. Bonds6

About 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea

1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea (PubChem CID 127044775) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea
PubChem CID127044775
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea
SMILESC[C@H](NC(=O)NCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H28N2O/c1-15(17-12-6-3-7-13-17)20-18(21)19-14-8-11-16-9-4-2-5-10-16/h2,4-5,9-10,15,17H,3,6-8,11-14H2,1H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyNCQGIXFYLPGYPB-HNNXBMFYSA-N
XLogP3.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea (CID 127044775) is 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea is C[C@H](NC(=O)NCCCc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea?
The InChIKey is NCQGIXFYLPGYPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15(17-12-6-3-7-13-17)20-18(21)19-14-8-11-16-9-4-2-5-10-16/h2,4-5,9-10,15,17H,3,6-8,11-14H2,1H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea?
1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea has a molecular weight of 288.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 127044775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).