1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C17H26N2O3 — CID 119594342

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(C(C)N)C2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-12(18)14-5-4-8-19(11-14)17(20)10-13-6-7-15(21-2)16(9-13)22-3/h6-7,9,12,14H,4-5,8,10-11,18H2,1-3H3
InChIKeyVMORFUHOMAPIAQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.83
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 119594342) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID119594342
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(C(C)N)C2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-12(18)14-5-4-8-19(11-14)17(20)10-13-6-7-15(21-2)16(9-13)22-3/h6-7,9,12,14H,4-5,8,10-11,18H2,1-3H3
InChIKeyVMORFUHOMAPIAQ-UHFFFAOYSA-N
XLogP1.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119595950
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
CID 119593723
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
1-[4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one;hydrochloride
CID 119595857

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 119594342) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC(C(C)N)C2)cc1OC.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is VMORFUHOMAPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(18)14-5-4-8-19(11-14)17(20)10-13-6-7-15(21-2)16(9-13)22-3/h6-7,9,12,14H,4-5,8,10-11,18H2,1-3H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 119594342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).