1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one

C19H30N2O — CID 119593639

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
SMILESCCc1ccc(C(C)CC(=O)N2CCCC(C(C)N)C2)cc1
InChIInChI=1S/C19H30N2O/c1-4-16-7-9-17(10-8-16)14(2)12-19(22)21-11-5-6-18(13-21)15(3)20/h7-10,14-15,18H,4-6,11-13,20H2,1-3H3
InChIKeySUFVXUAJSLBZKQ-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.33
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one (PubChem CID 119593639) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
PubChem CID119593639
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
SMILESCCc1ccc(C(C)CC(=O)N2CCCC(C(C)N)C2)cc1
InChIInChI=1S/C19H30N2O/c1-4-16-7-9-17(10-8-16)14(2)12-19(22)21-11-5-6-18(13-21)15(3)20/h7-10,14-15,18H,4-6,11-13,20H2,1-3H3
InChIKeySUFVXUAJSLBZKQ-UHFFFAOYSA-N
XLogP3.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one
CID 124592419
1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
CID 119595280
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119594046
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119594440
3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 115966381
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one (CID 119593639) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one is CCc1ccc(C(C)CC(=O)N2CCCC(C(C)N)C2)cc1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one?
The InChIKey is SUFVXUAJSLBZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-4-16-7-9-17(10-8-16)14(2)12-19(22)21-11-5-6-18(13-21)15(3)20/h7-10,14-15,18H,4-6,11-13,20H2,1-3H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one has a molecular weight of 302.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one is sourced from PubChem (CID 119593639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).