N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride

C23H31ClN2O2 — CID 24834370

IUPACN-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride
SMILESCCOCCN1CC[C@H](N(C(=O)c2ccccc2)c2ccccc2)[C@@H](C)C1.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-27-17-16-24-15-14-22(19(2)18-24)25(21-12-8-5-9-13-21)23(26)20-10-6-4-7-11-20;/h4-13,19,22H,3,14-18H2,1-2H3;1H/t19-,22-;/m0./s1
InChIKeyWYYFFRFPELHOBI-CQERKEQDSA-N
MW402.97 g/mol
LogP4.50
Rot. Bonds7

About N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride

N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride (PubChem CID 24834370) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride
PubChem CID24834370
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC NameN-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride
SMILESCCOCCN1CC[C@H](N(C(=O)c2ccccc2)c2ccccc2)[C@@H](C)C1.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-27-17-16-24-15-14-22(19(2)18-24)25(21-12-8-5-9-13-21)23(26)20-10-6-4-7-11-20;/h4-13,19,22H,3,14-18H2,1-2H3;1H/t19-,22-;/m0./s1
InChIKeyWYYFFRFPELHOBI-CQERKEQDSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid
CID 57141951
2-methoxy-N-[(3S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 18602333
3-(dimethylamino)-N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]benzamide
CID 96551104
[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate
CID 10002370
N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-ethoxy-N-methylacetamide
CID 124730164
N-[(3S,4R)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
CID 101127413
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
CID 100943642
(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride
CID 3079968
N-phenyl-2-pyrrolidin-1-yl-N-(1,2,5-trimethylpiperidin-4-yl)acetamide
CID 12661629
N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-pyridin-2-ylthiophene-3-carboxamide
CID 70373665
4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
CID 71450906
1-N,3-N-bis(1-ethyl-3-methylpiperidin-4-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 166198840

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride (CID 24834370) is N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride is CCOCCN1CC[C@H](N(C(=O)c2ccccc2)c2ccccc2)[C@@H](C)C1.Cl.
What is the InChIKey of N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride?
The InChIKey is WYYFFRFPELHOBI-CQERKEQDSA-N. The full InChI is InChI=1S/C23H30N2O2.ClH/c1-3-27-17-16-24-15-14-22(19(2)18-24)25(21-12-8-5-9-13-21)23(26)20-10-6-4-7-11-20;/h4-13,19,22H,3,14-18H2,1-2H3;1H/t19-,22-;/m0./s1.
What are the key properties of N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride?
N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride is sourced from PubChem (CID 24834370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).