1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea

C16H23N3O — CID 38290514

IUPAC1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
SMILESCCCCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O/c1-3-4-5-6-11-18-16(20)19-13(2)15-9-7-14(12-17)8-10-15/h7-10,13H,3-6,11H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyNQBRJRZIQTTWRM-CYBMUJFWSA-N
MW273.38 g/mol
LogP3.50
Rot. Bonds7

About 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea (PubChem CID 38290514) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea.

Molecular Properties

Compound Name1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
PubChem CID38290514
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
SMILESCCCCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O/c1-3-4-5-6-11-18-16(20)19-13(2)15-9-7-14(12-17)8-10-15/h7-10,13H,3-6,11H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyNQBRJRZIQTTWRM-CYBMUJFWSA-N
XLogP3.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51083160
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
4-cyano-N-decylbenzamide
CID 14179073
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea
CID 110896568
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-propylurea
CID 94828358
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
1-hexyl-3-propan-2-ylurea
CID 23264656

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea?
The IUPAC name of 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea (CID 38290514) is 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea.
What is the SMILES notation for 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea?
The canonical SMILES for 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea is CCCCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1.
What is the InChIKey of 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea?
The InChIKey is NQBRJRZIQTTWRM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-4-5-6-11-18-16(20)19-13(2)15-9-7-14(12-17)8-10-15/h7-10,13H,3-6,11H2,1-2H3,(H2,18,19,20)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea?
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea has a molecular weight of 273.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea is sourced from PubChem (CID 38290514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).