1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one

C18H28N2O2 — CID 138011320

IUPAC1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)N1CCC(CN)(c2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-3-16(22-4-2)17(21)20-12-10-18(14-19,11-13-20)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14,19H2,1-2H3
InChIKeyFBUKCUZIALYQEH-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.32
Rot. Bonds6

About 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one

1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one (PubChem CID 138011320) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one
PubChem CID138011320
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)N1CCC(CN)(c2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-3-16(22-4-2)17(21)20-12-10-18(14-19,11-13-20)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14,19H2,1-2H3
InChIKeyFBUKCUZIALYQEH-UHFFFAOYSA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethoxy-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butan-1-one
CID 95347642
1-[(2R)-2-ethoxypropanoyl]-4-phenylpiperidine-4-carbonitrile
CID 126445072
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-ethoxy-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]propanamide
CID 119069555
(2R)-2-ethoxy-1-[4-(2-ethoxyphenoxy)piperidin-1-yl]butan-1-one
CID 94669739
1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 16677782
(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
CID 95613590
(2S)-2-ethoxy-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
CID 95613591
1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride
CID 154578380
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959
(2R)-2-ethoxy-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 94666820
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one?
The IUPAC name of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one (CID 138011320) is 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one is CCOC(CC)C(=O)N1CCC(CN)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one?
The InChIKey is FBUKCUZIALYQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-3-16(22-4-2)17(21)20-12-10-18(14-19,11-13-20)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14,19H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one?
1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one is sourced from PubChem (CID 138011320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).