1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea

C16H26N4O — CID 62993591

IUPAC1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESCC(N)c1ccc(NC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C16H26N4O/c1-13(17)14-5-7-15(8-6-14)19-16(21)18-9-4-12-20-10-2-3-11-20/h5-8,13H,2-4,9-12,17H2,1H3,(H2,18,19,21)
InChIKeyURJOYAGQIXDYKU-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea

1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 62993591) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID62993591
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESCC(N)c1ccc(NC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C16H26N4O/c1-13(17)14-5-7-15(8-6-14)19-16(21)18-9-4-12-20-10-2-3-11-20/h5-8,13H,2-4,9-12,17H2,1H3,(H2,18,19,21)
InChIKeyURJOYAGQIXDYKU-UHFFFAOYSA-N
XLogP2.31
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-(4-butan-2-ylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6469065
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
CID 63963555
1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 142103423
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
CID 113480473
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
5-(azepan-1-yl)-N-(4-propan-2-ylphenyl)pentanamide
CID 59840298

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea (CID 62993591) is 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea is CC(N)c1ccc(NC(=O)NCCCN2CCCC2)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is URJOYAGQIXDYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-13(17)14-5-7-15(8-6-14)19-16(21)18-9-4-12-20-10-2-3-11-20/h5-8,13H,2-4,9-12,17H2,1H3,(H2,18,19,21).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 290.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 62993591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).