1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone

C17H27N3O — CID 104612210

IUPAC1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCCCN2CCCCC2C)ccc1N
InChIInChI=1S/C17H27N3O/c1-13-6-3-4-10-20(13)11-5-9-19-15-7-8-17(18)16(12-15)14(2)21/h7-8,12-13,19H,3-6,9-11,18H2,1-2H3
InChIKeyUDDOGVARDLXHGL-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone

1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone (PubChem CID 104612210) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone
PubChem CID104612210
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCCCN2CCCCC2C)ccc1N
InChIInChI=1S/C17H27N3O/c1-13-6-3-4-10-20(13)11-5-9-19-15-7-8-17(18)16(12-15)14(2)21/h7-8,12-13,19H,3-6,9-11,18H2,1-2H3
InChIKeyUDDOGVARDLXHGL-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 81273437
2-amino-N-[4-(2-methylpiperidin-1-yl)butyl]benzamide
CID 119946610
1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
6-ethoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2,5-diamine
CID 43261070
6-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2,5-diamine
CID 43261071
2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone
CID 104613107
3-amino-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2-carboxamide
CID 104740859
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
2-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-4-carboxylic acid
CID 43176732
3-N-methyl-5-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3,5-diamine
CID 104532661
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 124924200
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone (CID 104612210) is 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone is CC(=O)c1cc(NCCCN2CCCCC2C)ccc1N.
What is the InChIKey of 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone?
The InChIKey is UDDOGVARDLXHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13-6-3-4-10-20(13)11-5-9-19-15-7-8-17(18)16(12-15)14(2)21/h7-8,12-13,19H,3-6,9-11,18H2,1-2H3.
What are the key properties of 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone?
1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone is sourced from PubChem (CID 104612210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).