2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide

C31H38N4O3 — CID 3436160

IUPAC2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(C)nc1C1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C31H38N4O3/c1-5-38-28-9-7-6-8-25(28)21-32-31(37)27-15-10-22(2)33-30(27)24-16-18-35(19-17-24)29(36)20-23-11-13-26(14-12-23)34(3)4/h6-15,24H,5,16-21H2,1-4H3,(H,32,37)
InChIKeySTXKVCDWTOUYHW-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.73
Rot. Bonds9

About 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide

2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide (PubChem CID 3436160) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
PubChem CID3436160
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(C)nc1C1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C31H38N4O3/c1-5-38-28-9-7-6-8-25(28)21-32-31(37)27-15-10-22(2)33-30(27)24-16-18-35(19-17-24)29(36)20-23-11-13-26(14-12-23)34(3)4/h6-15,24H,5,16-21H2,1-4H3,(H,32,37)
InChIKeySTXKVCDWTOUYHW-UHFFFAOYSA-N
XLogP4.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide with MolForge

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Related Compounds

2-[1-[2-(dimethylamino)benzoyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3415479
N-[(2-ethoxyphenyl)methyl]-6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3760709
2-[1-(5-chlorofuran-2-carbonyl)piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3689862
N-[(2-ethoxyphenyl)methyl]-2-[1-[2-(5-fluoro-1H-indol-3-yl)acetyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 3434027
ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate
CID 3700653
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042
[2-[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 3434029
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3574375
2-[1-(ethylcarbamoyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 42867441
N,6-dimethyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868064
N-[(2-methoxyphenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 83287729
N-[(2-ethoxyphenyl)methyl]-6-methyl-2-[1-(6-pyrazol-1-ylpyridine-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 5003727

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide (CID 3436160) is 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide is CCOc1ccccc1CNC(=O)c1ccc(C)nc1C1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide?
The InChIKey is STXKVCDWTOUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-5-38-28-9-7-6-8-25(28)21-32-31(37)27-15-10-22(2)33-30(27)24-16-18-35(19-17-24)29(36)20-23-11-13-26(14-12-23)34(3)4/h6-15,24H,5,16-21H2,1-4H3,(H,32,37).
What are the key properties of 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide?
2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 3436160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).