2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide

C32H48N6O2 — CID 22958783

IUPAC2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide
SMILESO=C(NCCc1cncn1Cc1ccccc1)C1CN(CCC2CCCCC2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C32H48N6O2/c39-31(34-18-16-29-22-33-25-37(29)23-27-12-6-2-7-13-27)30-24-36(19-17-26-10-4-1-5-11-26)20-21-38(30)32(40)35-28-14-8-3-9-15-28/h2,6-7,12-13,22,25-26,28,30H,1,3-5,8-11,14-21,23-24H2,(H,34,39)(H,35,40)
InChIKeyGCTNVONEISKROZ-UHFFFAOYSA-N
MW548.78 g/mol
LogP4.59
Rot. Bonds10

About 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide

2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide (PubChem CID 22958783) has the molecular formula C32H48N6O2 and a molecular weight of 548.78 g/mol. Its IUPAC name is 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide
PubChem CID22958783
Molecular FormulaC32H48N6O2
Molecular Weight548.78 g/mol
Exact Mass548.38
IUPAC Name2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide
SMILESO=C(NCCc1cncn1Cc1ccccc1)C1CN(CCC2CCCCC2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C32H48N6O2/c39-31(34-18-16-29-22-33-25-37(29)23-27-12-6-2-7-13-27)30-24-36(19-17-26-10-4-1-5-11-26)20-21-38(30)32(40)35-28-14-8-3-9-15-28/h2,6-7,12-13,22,25-26,28,30H,1,3-5,8-11,14-21,23-24H2,(H,34,39)(H,35,40)
InChIKeyGCTNVONEISKROZ-UHFFFAOYSA-N
XLogP4.59
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.78
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
CID 22958720
4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide
CID 22958692
(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
4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958677
1-N-cyclohexyl-2-N-[2-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1,2-dicarboxamide
CID 22958799
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide
CID 142005050
(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-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide
CID 22958780
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 67582042
(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 159898777
4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958663
4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958660

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide?
The IUPAC name of 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide (CID 22958783) is 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide is O=C(NCCc1cncn1Cc1ccccc1)C1CN(CCC2CCCCC2)CCN1C(=O)NC1CCCCC1.
What is the InChIKey of 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide?
The InChIKey is GCTNVONEISKROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O2/c39-31(34-18-16-29-22-33-25-37(29)23-27-12-6-2-7-13-27)30-24-36(19-17-26-10-4-1-5-11-26)20-21-38(30)32(40)35-28-14-8-3-9-15-28/h2,6-7,12-13,22,25-26,28,30H,1,3-5,8-11,14-21,23-24H2,(H,34,39)(H,35,40).
What are the key properties of 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide?
2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide has a molecular weight of 548.78 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide is sourced from PubChem (CID 22958783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).