N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide

C25H28N4O — CID 95105385

IUPACN-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccnc(N3CCN[C@@H](c4ccccc4)C3)c2)cc1
InChIInChI=1S/C25H28N4O/c1-2-19-8-10-20(11-9-19)17-28-25(30)22-12-13-27-24(16-22)29-15-14-26-23(18-29)21-6-4-3-5-7-21/h3-13,16,23,26H,2,14-15,17-18H2,1H3,(H,28,30)/t23-/m1/s1
InChIKeyBWMLITWOZYROBX-HSZRJFAPSA-N
MW400.53 g/mol
LogP3.72
Rot. Bonds6

About N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide

N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide (PubChem CID 95105385) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
PubChem CID95105385
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccnc(N3CCN[C@@H](c4ccccc4)C3)c2)cc1
InChIInChI=1S/C25H28N4O/c1-2-19-8-10-20(11-9-19)17-28-25(30)22-12-13-27-24(16-22)29-15-14-26-23(18-29)21-6-4-3-5-7-21/h3-13,16,23,26H,2,14-15,17-18H2,1H3,(H,28,30)/t23-/m1/s1
InChIKeyBWMLITWOZYROBX-HSZRJFAPSA-N
XLogP3.72
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-phenylpiperazin-1-yl]-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 95104929
2-(3-phenylpiperazin-1-yl)-N-propylpyridine-4-carboxamide
CID 53180668
N-[(2-chlorophenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95105024
N-[3-(dimethylamino)propyl]-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95104989
N,N-diethyl-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95105030
N-[(1-methylbenzimidazol-2-yl)methyl]-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95105039
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide
CID 53180741
2-[(3S)-3-phenylpiperazin-1-yl]-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 95104964
N-benzyl-N-methyl-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95104988
N-(4-fluorophenyl)-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95105368
N-(3-morpholin-4-ylpropyl)-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95104938
N-(2-methoxyphenyl)-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95104934

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide (CID 95105385) is N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide is CCc1ccc(CNC(=O)c2ccnc(N3CCN[C@@H](c4ccccc4)C3)c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide?
The InChIKey is BWMLITWOZYROBX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-19-8-10-20(11-9-19)17-28-25(30)22-12-13-27-24(16-22)29-15-14-26-23(18-29)21-6-4-3-5-7-21/h3-13,16,23,26H,2,14-15,17-18H2,1H3,(H,28,30)/t23-/m1/s1.
What are the key properties of N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide?
N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-[(3S)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 95105385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).