1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride

C19H31ClN2O3 — CID 119593723

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(C(C)(C)C(=O)N2CCCC(C(C)N)C2)cc1OC.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-13(20)14-7-6-10-21(12-14)18(22)19(2,3)15-8-9-16(23-4)17(11-15)24-5;/h8-9,11,13-14H,6-7,10,12,20H2,1-5H3;1H
InChIKeyILVPAEBXVUALHE-UHFFFAOYSA-N
MW370.92 g/mol
LogP2.99
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride (PubChem CID 119593723) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
PubChem CID119593723
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(C(C)(C)C(=O)N2CCCC(C(C)N)C2)cc1OC.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-13(20)14-7-6-10-21(12-14)18(22)19(2,3)15-8-9-16(23-4)17(11-15)24-5;/h8-9,11,13-14H,6-7,10,12,20H2,1-5H3;1H
InChIKeyILVPAEBXVUALHE-UHFFFAOYSA-N
XLogP2.99
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dimethoxyphenyl)ethanone
CID 119594342
N-(2-aminoethyl)-1-[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 119480066
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119595025
[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119594083
2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120997129
2-amino-1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080668
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119594927
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119595950
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
N-[5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2,3-dimethoxyphenyl]acetamide;hydrochloride
CID 119593154
[3-(1-aminoethyl)piperidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 119594892

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride (CID 119593723) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride is COc1ccc(C(C)(C)C(=O)N2CCCC(C(C)N)C2)cc1OC.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The InChIKey is ILVPAEBXVUALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-13(20)14-7-6-10-21(12-14)18(22)19(2,3)15-8-9-16(23-4)17(11-15)24-5;/h8-9,11,13-14H,6-7,10,12,20H2,1-5H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 2.99, 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)-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 119593723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).