1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea

C14H22N4O — CID 62991029

IUPAC1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESNc1ccc(NC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C14H22N4O/c15-12-4-6-13(7-5-12)17-14(19)16-8-3-11-18-9-1-2-10-18/h4-7H,1-3,8-11,15H2,(H2,16,17,19)
InChIKeyUJUNJGRFDFHOAY-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.88
Rot. Bonds5

About 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea

1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 62991029) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID62991029
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESNc1ccc(NC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C14H22N4O/c15-12-4-6-13(7-5-12)17-14(19)16-8-3-11-18-9-1-2-10-18/h4-7H,1-3,8-11,15H2,(H2,16,17,19)
InChIKeyUJUNJGRFDFHOAY-UHFFFAOYSA-N
XLogP1.88
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 142103423
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
1-(4-aminophenyl)-3-[3-(methanesulfonamido)propyl]urea
CID 106340062
2-(4-aminophenyl)-N-(5-piperidin-1-ylpentyl)acetamide;dihydrochloride
CID 119885427

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea (CID 62991029) is 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea is Nc1ccc(NC(=O)NCCCN2CCCC2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is UJUNJGRFDFHOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c15-12-4-6-13(7-5-12)17-14(19)16-8-3-11-18-9-1-2-10-18/h4-7H,1-3,8-11,15H2,(H2,16,17,19).
What are the key properties of 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 262.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 62991029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).