tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C28H40N6O3 — CID 142054522

IUPACtert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)(C)OC(N)=O.N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C3CCCCC3)CC2)cc1
InChIInChI=1S/C23H29N5O.C5H11NO2/c24-14-19-6-8-20(9-7-19)16-28-18-25-15-22(28)17-26-10-12-27(13-11-26)23(29)21-4-2-1-3-5-21;1-5(2,3)8-4(6)7/h6-9,15,18,21H,1-5,10-13,16-17H2;1-3H3,(H2,6,7)
InChIKeyNSCGBVIJXJTPOD-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 142054522) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Nametert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID142054522
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Nametert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)(C)OC(N)=O.N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C3CCCCC3)CC2)cc1
InChIInChI=1S/C23H29N5O.C5H11NO2/c24-14-19-6-8-20(9-7-19)16-28-18-25-15-22(28)17-26-10-12-27(13-11-26)23(29)21-4-2-1-3-5-21;1-5(2,3)8-4(6)7/h6-9,15,18,21H,1-5,10-13,16-17H2;1-3H3,(H2,6,7)
InChIKeyNSCGBVIJXJTPOD-UHFFFAOYSA-N
XLogP3.91
TPSA117.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054546
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 10139671
tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 70153172
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553
4-[[5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193215
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054566

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 142054522) is tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CC(C)(C)OC(N)=O.N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C3CCCCC3)CC2)cc1.
What is the InChIKey of tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is NSCGBVIJXJTPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.C5H11NO2/c24-14-19-6-8-20(9-7-19)16-28-18-25-15-22(28)17-26-10-12-27(13-11-26)23(29)21-4-2-1-3-5-21;1-5(2,3)8-4(6)7/h6-9,15,18,21H,1-5,10-13,16-17H2;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 508.67 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142054522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).