N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide

C21H28N4O — CID 113108670

IUPACN-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H28N4O/c1-21(2,3)18-6-4-5-7-19(18)23-20(26)25-14-12-24(13-15-25)16-17-8-10-22-11-9-17/h4-11H,12-16H2,1-3H3,(H,23,26)
InChIKeyNODFIIISZIEVEU-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.73
Rot. Bonds3

About N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide

N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108670) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
PubChem CID113108670
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H28N4O/c1-21(2,3)18-6-4-5-7-19(18)23-20(26)25-14-12-24(13-15-25)16-17-8-10-22-11-9-17/h4-11H,12-16H2,1-3H3,(H,23,26)
InChIKeyNODFIIISZIEVEU-UHFFFAOYSA-N
XLogP3.73
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-tert-butylphenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108148
N-(2-tert-butylphenyl)-4-propylpiperazine-1-carboxamide
CID 113103174
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259
N-(2-tert-butylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 3849424
N-(2-tert-butylphenyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108990373
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
N-(2-methoxy-3,3-dimethylbutyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 84592861
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022
N-[(2-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 38946457
N-naphthalen-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
CID 3339911
N-[(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 38197349
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide (CID 113108670) is N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide is CC(C)(C)c1ccccc1NC(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The InChIKey is NODFIIISZIEVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-21(2,3)18-6-4-5-7-19(18)23-20(26)25-14-12-24(13-15-25)16-17-8-10-22-11-9-17/h4-11H,12-16H2,1-3H3,(H,23,26).
What are the key properties of N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).