1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride

C16H25ClN2O2 — CID 120727726

IUPAC1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCCC(CCN)C2)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-20-15-6-2-4-14(10-15)11-16(19)18-9-3-5-13(12-18)7-8-17;/h2,4,6,10,13H,3,5,7-9,11-12,17H2,1H3;1H
InChIKeyPRXPKCYABZSDEK-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.25
Rot. Bonds5

About 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride

1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride (PubChem CID 120727726) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
PubChem CID120727726
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCCC(CCN)C2)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-20-15-6-2-4-14(10-15)11-16(19)18-9-3-5-13(12-18)7-8-17;/h2,4,6,10,13H,3,5,7-9,11-12,17H2,1H3;1H
InChIKeyPRXPKCYABZSDEK-UHFFFAOYSA-N
XLogP2.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 95894928
2-(3-methoxyphenyl)-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150064
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
2-(3-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538365
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63765937
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride (CID 120727726) is 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride is COc1cccc(CC(=O)N2CCCC(CCN)C2)c1.Cl.
What is the InChIKey of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The InChIKey is PRXPKCYABZSDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-20-15-6-2-4-14(10-15)11-16(19)18-9-3-5-13(12-18)7-8-17;/h2,4,6,10,13H,3,5,7-9,11-12,17H2,1H3;1H.
What are the key properties of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120727726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).