1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide

C26H29N3O3 — CID 55957431

IUPAC1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)c1
InChIInChI=1S/C26H29N3O3/c1-5-20-8-6-10-23(15-20)27-24(30)17-28(4)25(31)21-9-7-11-29(16-21)26(32)22-13-18(2)12-19(3)14-22/h1,6,8,10,12-15,21H,7,9,11,16-17H2,2-4H3,(H,27,30)
InChIKeyXMQXIZOTVIRYBR-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.23
Rot. Bonds5

About 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide

1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide (PubChem CID 55957431) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide
PubChem CID55957431
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)c1
InChIInChI=1S/C26H29N3O3/c1-5-20-8-6-10-23(15-20)27-24(30)17-28(4)25(31)21-9-7-11-29(16-21)26(32)22-13-18(2)12-19(3)14-22/h1,6,8,10,12-15,21H,7,9,11,16-17H2,2-4H3,(H,27,30)
InChIKeyXMQXIZOTVIRYBR-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46409146
(3R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 31936453
1-(3,5-dimethylbenzoyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 55792207
3-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-N-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 134044641
N-(3-amino-4-methylpentyl)-1-(3,5-dimethylbenzoyl)-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119657976
2-[cyclohexyl(methyl)amino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54817312
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719168
(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082860
S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56544317
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55654055
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 55790309

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide (CID 55957431) is 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)c1.
What is the InChIKey of 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is XMQXIZOTVIRYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-5-20-8-6-10-23(15-20)27-24(30)17-28(4)25(31)21-9-7-11-29(16-21)26(32)22-13-18(2)12-19(3)14-22/h1,6,8,10,12-15,21H,7,9,11,16-17H2,2-4H3,(H,27,30).
What are the key properties of 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide?
1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 55957431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).