1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C16H24N2O3 — CID 56861948

IUPAC1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CC[C@@H](N)[C@@H](OC)C1
InChIInChI=1S/C16H24N2O3/c1-20-14-6-4-3-5-12(14)7-8-16(19)18-10-9-13(17)15(11-18)21-2/h3-6,13,15H,7-11,17H2,1-2H3/t13-,15+/m1/s1
InChIKeyQBGDGURHIIISQA-HIFRSBDPSA-N
MW292.38 g/mol
LogP1.20
Rot. Bonds5

About 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 56861948) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID56861948
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CC[C@@H](N)[C@@H](OC)C1
InChIInChI=1S/C16H24N2O3/c1-20-14-6-4-3-5-12(14)7-8-16(19)18-10-9-13(17)15(11-18)21-2/h3-6,13,15H,7-11,17H2,1-2H3/t13-,15+/m1/s1
InChIKeyQBGDGURHIIISQA-HIFRSBDPSA-N
XLogP1.20
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
methyl N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 110822101
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
(2R)-1-acetyl-4-[3-(2-methoxyphenyl)propanoyl]piperazine-2-carboxamide
CID 125004165
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 56861948) is 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CC[C@@H](N)[C@@H](OC)C1.
What is the InChIKey of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is QBGDGURHIIISQA-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-20-14-6-4-3-5-12(14)7-8-16(19)18-10-9-13(17)15(11-18)21-2/h3-6,13,15H,7-11,17H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 56861948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).