2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

C26H35N5O2 — CID 142054546

IUPAC2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC1CCCC(CCOC(=O)N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C26H35N5O2/c1-21-3-2-4-22(15-21)9-14-33-26(32)30-12-10-29(11-13-30)19-25-17-28-20-31(25)18-24-7-5-23(16-27)6-8-24/h5-8,17,20-22H,2-4,9-15,18-19H2,1H3
InChIKeyDXAZHWDJZRGNBW-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.27
Rot. Bonds7

About 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 142054546) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID142054546
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC1CCCC(CCOC(=O)N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C26H35N5O2/c1-21-3-2-4-22(15-21)9-14-33-26(32)30-12-10-29(11-13-30)19-25-17-28-20-31(25)18-24-7-5-23(16-27)6-8-24/h5-8,17,20-22H,2-4,9-15,18-19H2,1H3
InChIKeyDXAZHWDJZRGNBW-UHFFFAOYSA-N
XLogP4.27
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 10139671
4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647
tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054522
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054566
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 59885528
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 55457022
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 70181137

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (CID 142054546) is 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is CC1CCCC(CCOC(=O)N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is DXAZHWDJZRGNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-21-3-2-4-22(15-21)9-14-33-26(32)30-12-10-29(11-13-30)19-25-17-28-20-31(25)18-24-7-5-23(16-27)6-8-24/h5-8,17,20-22H,2-4,9-15,18-19H2,1H3.
What are the key properties of 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142054546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).