1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

C18H28N2O3 — CID 97101122

IUPAC1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCCOc1cc(CN[C@@H]2CCN(C(C)=O)C[C@@H]2C)ccc1OC
InChIInChI=1S/C18H28N2O3/c1-5-23-18-10-15(6-7-17(18)22-4)11-19-16-8-9-20(14(3)21)12-13(16)2/h6-7,10,13,16,19H,5,8-9,11-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyPTFPFEDLYGUAOF-XJKSGUPXSA-N
MW320.43 g/mol
LogP2.44
Rot. Bonds6

About 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97101122) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97101122
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCCOc1cc(CN[C@@H]2CCN(C(C)=O)C[C@@H]2C)ccc1OC
InChIInChI=1S/C18H28N2O3/c1-5-23-18-10-15(6-7-17(18)22-4)11-19-16-8-9-20(14(3)21)12-13(16)2/h6-7,10,13,16,19H,5,8-9,11-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyPTFPFEDLYGUAOF-XJKSGUPXSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101125
cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97029688
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 71927585
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994874
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 125445475
1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093546
4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
CID 97093571
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (CID 97101122) is 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is CCOc1cc(CN[C@@H]2CCN(C(C)=O)C[C@@H]2C)ccc1OC.
What is the InChIKey of 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is PTFPFEDLYGUAOF-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-23-18-10-15(6-7-17(18)22-4)11-19-16-8-9-20(14(3)21)12-13(16)2/h6-7,10,13,16,19H,5,8-9,11-12H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 320.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97101122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).