1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea

C17H27N3O — CID 106014699

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea
SMILESCC(N)c1cccc(NC(=O)NCCCC2CCCC2)c1
InChIInChI=1S/C17H27N3O/c1-13(18)15-9-4-10-16(12-15)20-17(21)19-11-5-8-14-6-2-3-7-14/h4,9-10,12-14H,2-3,5-8,11,18H2,1H3,(H2,19,20,21)
InChIKeyBGUIBUBPMUJJNH-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.80
Rot. Bonds6

About 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea

1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea (PubChem CID 106014699) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea
PubChem CID106014699
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea
SMILESCC(N)c1cccc(NC(=O)NCCCC2CCCC2)c1
InChIInChI=1S/C17H27N3O/c1-13(18)15-9-4-10-16(12-15)20-17(21)19-11-5-8-14-6-2-3-7-14/h4,9-10,12-14H,2-3,5-8,11,18H2,1H3,(H2,19,20,21)
InChIKeyBGUIBUBPMUJJNH-UHFFFAOYSA-N
XLogP3.80
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexylpropyl)-3-phenylurea
CID 19835717
1-[3-(aminomethyl)phenyl]-3-(3-cyclopentylpropyl)urea
CID 106016510
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811
1-[3-(1-aminoethyl)phenyl]-3-(2-methoxyethyl)urea
CID 61340896
methyl 3-[[3-(1-aminoethyl)phenyl]carbamoylamino]propanoate
CID 61341694
1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340525
2-[[3-(1-aminoethyl)phenyl]carbamoylamino]-N-propan-2-ylacetamide
CID 61341683
N-[3-(1-aminoethyl)phenyl]cyclohexanecarboxamide
CID 16796065
N-[3-(1-aminoethyl)phenyl]cyclopentanecarboxamide
CID 16787772
1-[3-(aminomethyl)phenyl]-3-(2-cyclohexylethyl)urea
CID 60916116

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea (CID 106014699) is 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea is CC(N)c1cccc(NC(=O)NCCCC2CCCC2)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea?
The InChIKey is BGUIBUBPMUJJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(18)15-9-4-10-16(12-15)20-17(21)19-11-5-8-14-6-2-3-7-14/h4,9-10,12-14H,2-3,5-8,11,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea has a molecular weight of 289.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea is sourced from PubChem (CID 106014699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).