[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

C21H32N2O — CID 120619320

IUPAC[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCc1ccc(CCC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C21H32N2O/c1-16-3-5-18(6-4-16)7-8-19-10-13-23(14-11-19)21(24)20-9-12-22-17(2)15-20/h3-6,17,19-20,22H,7-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyHPGLXOFJXUMCMK-PXNSSMCTSA-N
MW328.50 g/mol
LogP3.55
Rot. Bonds4

About [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120619320) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120619320
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCc1ccc(CCC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C21H32N2O/c1-16-3-5-18(6-4-16)7-8-19-10-13-23(14-11-19)21(24)20-9-12-22-17(2)15-20/h3-6,17,19-20,22H,7-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyHPGLXOFJXUMCMK-PXNSSMCTSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120619337
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119275901
[(1R,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928091
[(1S,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928092
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119275906
[(2S,4S)-4-hydroxypyrrolidin-2-yl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 124696685
[4-(4-methylphenoxy)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120622997
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120620493
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-morpholin-3-ylmethanone;hydrochloride
CID 119698256
1-cyclopropyl-4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 42937923
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119698291
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone;hydrochloride
CID 120631837

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120619320) is [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is Cc1ccc(CCC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is HPGLXOFJXUMCMK-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H32N2O/c1-16-3-5-18(6-4-16)7-8-19-10-13-23(14-11-19)21(24)20-9-12-22-17(2)15-20/h3-6,17,19-20,22H,7-15H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 328.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120619320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).