1-(4-chlorophenyl)-3-(octanoylamino)urea

C15H22ClN3O2 — CID 4170220

IUPAC1-(4-chlorophenyl)-3-(octanoylamino)urea
SMILESCCCCCCCC(=O)NNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O2/c1-2-3-4-5-6-7-14(20)18-19-15(21)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyNYUOKXRTLQHDQL-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.85
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(octanoylamino)urea

1-(4-chlorophenyl)-3-(octanoylamino)urea (PubChem CID 4170220) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(octanoylamino)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(octanoylamino)urea
PubChem CID4170220
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-(4-chlorophenyl)-3-(octanoylamino)urea
SMILESCCCCCCCC(=O)NNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O2/c1-2-3-4-5-6-7-14(20)18-19-15(21)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyNYUOKXRTLQHDQL-UHFFFAOYSA-N
XLogP3.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)tridecanamide
CID 4195215
1-(octanoylamino)-3-phenylurea
CID 5130887
1-(3-chlorophenyl)-3-(heptanoylamino)urea
CID 5162671
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-[[9-oxo-9-[2-(phenylcarbamoyl)hydrazinyl]nonanoyl]amino]-3-phenylurea
CID 3123939
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
N-[(4-chlorophenyl)carbamoyl]butanamide
CID 4102985
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(octanoylamino)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(octanoylamino)urea (CID 4170220) is 1-(4-chlorophenyl)-3-(octanoylamino)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(octanoylamino)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(octanoylamino)urea is CCCCCCCC(=O)NNC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(octanoylamino)urea?
The InChIKey is NYUOKXRTLQHDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-2-3-4-5-6-7-14(20)18-19-15(21)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(4-chlorophenyl)-3-(octanoylamino)urea?
1-(4-chlorophenyl)-3-(octanoylamino)urea has a molecular weight of 311.81 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(octanoylamino)urea is sourced from PubChem (CID 4170220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).