N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide

C25H36N4O — CID 171093259

IUPACN-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H36N4O/c1-24(2,3)20-15-21(25(4,5)6)17-22(16-20)27-23(30)29-13-11-28(12-14-29)18-19-7-9-26-10-8-19/h7-10,15-17H,11-14,18H2,1-6H3,(H,27,30)
InChIKeyMNBVFTFURCWQIU-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.03
Rot. Bonds3

About N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide

N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide (PubChem CID 171093259) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
PubChem CID171093259
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC NameN-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H36N4O/c1-24(2,3)20-15-21(25(4,5)6)17-22(16-20)27-23(30)29-13-11-28(12-14-29)18-19-7-9-26-10-8-19/h7-10,15-17H,11-14,18H2,1-6H3,(H,27,30)
InChIKeyMNBVFTFURCWQIU-UHFFFAOYSA-N
XLogP5.03
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108670
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide
CID 23140078
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
4-(pyridin-4-ylmethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 126774966
N-naphthalen-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
CID 3339911
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
N-(2-methoxy-3,3-dimethylbutyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 84592861
4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23818837
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 60577718
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 60545741

Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide (CID 171093259) is N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc(C(C)(C)C)c1.
What is the InChIKey of N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The InChIKey is MNBVFTFURCWQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-24(2,3)20-15-21(25(4,5)6)17-22(16-20)27-23(30)29-13-11-28(12-14-29)18-19-7-9-26-10-8-19/h7-10,15-17H,11-14,18H2,1-6H3,(H,27,30).
What are the key properties of N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide has a molecular weight of 408.59 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 171093259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).