1-(4-acetylphenyl)-3-(4-cyanobutyl)urea

C14H17N3O2 — CID 63297190

IUPAC1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
SMILESCC(=O)c1ccc(NC(=O)NCCCCC#N)cc1
InChIInChI=1S/C14H17N3O2/c1-11(18)12-5-7-13(8-6-12)17-14(19)16-10-4-2-3-9-15/h5-8H,2-4,10H2,1H3,(H2,16,17,19)
InChIKeyDKMRQILCOAIRQM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.70
Rot. Bonds6

About 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea

1-(4-acetylphenyl)-3-(4-cyanobutyl)urea (PubChem CID 63297190) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
PubChem CID63297190
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
SMILESCC(=O)c1ccc(NC(=O)NCCCCC#N)cc1
InChIInChI=1S/C14H17N3O2/c1-11(18)12-5-7-13(8-6-12)17-14(19)16-10-4-2-3-9-15/h5-8H,2-4,10H2,1H3,(H2,16,17,19)
InChIKeyDKMRQILCOAIRQM-UHFFFAOYSA-N
XLogP2.70
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-(4-acetylphenyl)-3-[3-(2-methoxyethoxy)propyl]urea
CID 60724202
ethyl 4-[(4-acetylphenyl)carbamoylamino]butanoate
CID 38882652
1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
CID 47022405
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855
1-(4-acetylphenyl)-3-(1-cyanopropyl)urea
CID 61340054
1-(4-acetylphenyl)-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111425519
1-(4-acetylphenyl)-3-(methoxymethyl)urea
CID 110676030
1-(4-acetylphenyl)-3-(2,3-dihydroxypropyl)urea
CID 66175411
3-[(4-acetylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166879

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea?
The IUPAC name of 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea (CID 63297190) is 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea is CC(=O)c1ccc(NC(=O)NCCCCC#N)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea?
The InChIKey is DKMRQILCOAIRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11(18)12-5-7-13(8-6-12)17-14(19)16-10-4-2-3-9-15/h5-8H,2-4,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea?
1-(4-acetylphenyl)-3-(4-cyanobutyl)urea has a molecular weight of 259.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(4-cyanobutyl)urea is sourced from PubChem (CID 63297190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).