1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea

C17H25N3O2 — CID 87006985

IUPAC1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCC(=O)c1ccc(NC(=O)NCCCCN2CCCC2)cc1
InChIInChI=1S/C17H25N3O2/c1-14(21)15-6-8-16(9-7-15)19-17(22)18-10-2-3-11-20-12-4-5-13-20/h6-9H,2-5,10-13H2,1H3,(H2,18,19,22)
InChIKeyVNSRJWADUQOOJJ-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.89
Rot. Bonds7

About 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea

1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea (PubChem CID 87006985) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
PubChem CID87006985
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCC(=O)c1ccc(NC(=O)NCCCCN2CCCC2)cc1
InChIInChI=1S/C17H25N3O2/c1-14(21)15-6-8-16(9-7-15)19-17(22)18-10-2-3-11-20-12-4-5-13-20/h6-9H,2-5,10-13H2,1H3,(H2,18,19,22)
InChIKeyVNSRJWADUQOOJJ-UHFFFAOYSA-N
XLogP2.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.89
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-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
(1R,2R,3R,4S)-3-N-(4-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495918
1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 142103423
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
N-(4-acetylphenyl)-3-piperidin-1-ylpropanamide;hydrochloride
CID 155569851
1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
CID 63297190
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
The IUPAC name of 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea (CID 87006985) is 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea is CC(=O)c1ccc(NC(=O)NCCCCN2CCCC2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
The InChIKey is VNSRJWADUQOOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14(21)15-6-8-16(9-7-15)19-17(22)18-10-2-3-11-20-12-4-5-13-20/h6-9H,2-5,10-13H2,1H3,(H2,18,19,22).
What are the key properties of 1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea has a molecular weight of 303.41 g/mol, XLogP of 2.89, 7 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-pyrrolidin-1-ylbutyl)urea is sourced from PubChem (CID 87006985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).