4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide

C25H28N6O — CID 22958700

IUPAC4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)C2CN(Cc3ccccc3)CCN2)cc1
InChIInChI=1S/C25H28N6O/c26-14-20-6-8-22(9-7-20)17-31-19-27-15-23(31)10-11-29-25(32)24-18-30(13-12-28-24)16-21-4-2-1-3-5-21/h1-9,15,19,24,28H,10-13,16-18H2,(H,29,32)
InChIKeyYKMVBWFXMOTIJQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP1.94
Rot. Bonds8

About 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide

4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide (PubChem CID 22958700) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
PubChem CID22958700
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)C2CN(Cc3ccccc3)CCN2)cc1
InChIInChI=1S/C25H28N6O/c26-14-20-6-8-22(9-7-20)17-31-19-27-15-23(31)10-11-29-25(32)24-18-30(13-12-28-24)16-21-4-2-1-3-5-21/h1-9,15,19,24,28H,10-13,16-18H2,(H,29,32)
InChIKeyYKMVBWFXMOTIJQ-UHFFFAOYSA-N
XLogP1.94
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate
CID 70274061
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 67582042
5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 70274484
(1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide
CID 57244039
(2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 10210729
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 23291192
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 23291162
(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665699
(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 18665730
(3S)-1-[2-(2-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665682
(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide
CID 69397042
(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide
CID 10231601

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?
The IUPAC name of 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide (CID 22958700) is 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)C2CN(Cc3ccccc3)CCN2)cc1.
What is the InChIKey of 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?
The InChIKey is YKMVBWFXMOTIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c26-14-20-6-8-22(9-7-20)17-31-19-27-15-23(31)10-11-29-25(32)24-18-30(13-12-28-24)16-21-4-2-1-3-5-21/h1-9,15,19,24,28H,10-13,16-18H2,(H,29,32).
What are the key properties of 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?
4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 22958700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).