1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one

C19H30N2O — CID 119594274

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one
SMILESCCC(CC)(C(=O)N1CCCC(C(C)N)C1)c1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-19(5-2,17-11-7-6-8-12-17)18(22)21-13-9-10-16(14-21)15(3)20/h6-8,11-12,15-16H,4-5,9-10,13-14,20H2,1-3H3
InChIKeyXPEMKNLNKKMTGV-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.33
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one (PubChem CID 119594274) 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]-2-ethyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one
PubChem CID119594274
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one
SMILESCCC(CC)(C(=O)N1CCCC(C(C)N)C1)c1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-19(5-2,17-11-7-6-8-12-17)18(22)21-13-9-10-16(14-21)15(3)20/h6-8,11-12,15-16H,4-5,9-10,13-14,20H2,1-3H3
InChIKeyXPEMKNLNKKMTGV-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]-2,2-difluoro-2-phenylethanone
CID 119594480
2-amino-1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080668
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethyl-2-phenylbutan-1-one;hydrochloride
CID 119484757
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 119593580
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(diethylamino)-2-phenylethanone
CID 119594160
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
CID 119595280
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119595751
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119593240

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one (CID 119594274) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one is CCC(CC)(C(=O)N1CCCC(C(C)N)C1)c1ccccc1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one?
The InChIKey is XPEMKNLNKKMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-4-19(5-2,17-11-7-6-8-12-17)18(22)21-13-9-10-16(14-21)15(3)20/h6-8,11-12,15-16H,4-5,9-10,13-14,20H2,1-3H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-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]-2-ethyl-2-phenylbutan-1-one is sourced from PubChem (CID 119594274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).