1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone

C18H28N2O3 — CID 97093572

IUPAC1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCOCCOc1cccc(CN[C@H]2CCN(C(C)=O)C[C@H]2C)c1
InChIInChI=1S/C18H28N2O3/c1-14-13-20(15(2)21)8-7-18(14)19-12-16-5-4-6-17(11-16)23-10-9-22-3/h4-6,11,14,18-19H,7-10,12-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyOPCJWAXKBYOCDQ-KDOFPFPSSA-N
MW320.43 g/mol
LogP2.06
Rot. Bonds7

About 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone

1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97093572) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97093572
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCOCCOc1cccc(CN[C@H]2CCN(C(C)=O)C[C@H]2C)c1
InChIInChI=1S/C18H28N2O3/c1-14-13-20(15(2)21)8-7-18(14)19-12-16-5-4-6-17(11-16)23-10-9-22-3/h4-6,11,14,18-19H,7-10,12-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyOPCJWAXKBYOCDQ-KDOFPFPSSA-N
XLogP2.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
CID 97093571
1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101122
1-[(3R,4S)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101125
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
1-[4-[3-(2-methoxyethoxy)anilino]piperidin-1-yl]ethanone
CID 60936422
1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 71927585
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520
(1S,2R,6R,7S,8R)-N-[[3-(2-methoxyethoxy)phenyl]methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 15523776
cyclopropyl-[(3R,4R)-3-methyl-4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]methanone
CID 97027957
2-methyl-N-[(3-propoxyphenyl)methyl]cyclohexan-1-amine
CID 55199783

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone (CID 97093572) is 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone is COCCOc1cccc(CN[C@H]2CCN(C(C)=O)C[C@H]2C)c1.
What is the InChIKey of 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is OPCJWAXKBYOCDQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14-13-20(15(2)21)8-7-18(14)19-12-16-5-4-6-17(11-16)23-10-9-22-3/h4-6,11,14,18-19H,7-10,12-13H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 320.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97093572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).