N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide

C27H33N3O2 — CID 138646645

IUPACN-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide
SMILESC#Cc1cnc(C(=O)NC2CCN(CCc3ccc(C(C)=O)c(CC)c3C)CC2)cc1C
InChIInChI=1S/C27H33N3O2/c1-6-21-17-28-26(16-18(21)3)27(32)29-23-11-14-30(15-12-23)13-10-22-8-9-25(20(5)31)24(7-2)19(22)4/h1,8-9,16-17,23H,7,10-15H2,2-5H3,(H,29,32)
InChIKeyLSPSQRKCDXVQTR-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.88
Rot. Bonds7

About N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide

N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide (PubChem CID 138646645) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide
PubChem CID138646645
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide
SMILESC#Cc1cnc(C(=O)NC2CCN(CCc3ccc(C(C)=O)c(CC)c3C)CC2)cc1C
InChIInChI=1S/C27H33N3O2/c1-6-21-17-28-26(16-18(21)3)27(32)29-23-11-14-30(15-12-23)13-10-22-8-9-25(20(5)31)24(7-2)19(22)4/h1,8-9,16-17,23H,7,10-15H2,2-5H3,(H,29,32)
InChIKeyLSPSQRKCDXVQTR-UHFFFAOYSA-N
XLogP3.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-4-methoxy-N-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]pyridine-2-carboxamide;ethane
CID 145414112
5-(2,3-dihydrotetrazol-1-yl)-N-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]pyridine-2-carboxamide
CID 144636224
4-amino-6-methyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 81240989
2-amino-5-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 62509244
2-hydroxy-4-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 60664803
3-[(1-propylpiperidin-4-yl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369393
N-[1-(2-phenylethyl)piperidin-4-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 119043011
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 119043015
5-propan-2-yl-N-[1-(2-pyridin-4-ylethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 119043018
1-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]imidazole-4-carboxamide
CID 118776458
2-amino-4-bromo-N-(1-propylpiperidin-4-yl)benzamide
CID 79722366
N-[1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-yl]benzamide
CID 21413261

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide?
The IUPAC name of N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide (CID 138646645) is N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide is C#Cc1cnc(C(=O)NC2CCN(CCc3ccc(C(C)=O)c(CC)c3C)CC2)cc1C.
What is the InChIKey of N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide?
The InChIKey is LSPSQRKCDXVQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-6-21-17-28-26(16-18(21)3)27(32)29-23-11-14-30(15-12-23)13-10-22-8-9-25(20(5)31)24(7-2)19(22)4/h1,8-9,16-17,23H,7,10-15H2,2-5H3,(H,29,32).
What are the key properties of N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide?
N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-acetyl-3-ethyl-2-methylphenyl)ethyl]piperidin-4-yl]-5-ethynyl-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 138646645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).