N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

C26H32N6O3 — CID 71259716

IUPACN-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccccc1C#N)n2CC(C)(C)O
InChIInChI=1S/C26H32N6O3/c1-25(2,3)14-22(33)31(6)18-11-12-21-20(13-18)28-23(32(21)16-26(4,5)35)30-24(34)29-19-10-8-7-9-17(19)15-27/h7-13,35H,14,16H2,1-6H3,(H2,28,29,30,34)
InChIKeyULLIBLJBEUOSGN-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.72
Rot. Bonds6

About N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (PubChem CID 71259716) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
PubChem CID71259716
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC NameN-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccccc1C#N)n2CC(C)(C)O
InChIInChI=1S/C26H32N6O3/c1-25(2,3)14-22(33)31(6)18-11-12-21-20(13-18)28-23(32(21)16-26(4,5)35)30-24(34)29-19-10-8-7-9-17(19)15-27/h7-13,35H,14,16H2,1-6H3,(H2,28,29,30,34)
InChIKeyULLIBLJBEUOSGN-UHFFFAOYSA-N
XLogP4.72
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71258490
N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 123172326
N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259361
N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71505305
N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259580
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
CID 71259313
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
CID 44589016
N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742894
N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide
CID 142860871
N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742545
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
CID 44588918
2-(2-tert-butylbenzimidazol-1-yl)-N-(2-cyanophenyl)acetamide
CID 23008463

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (CID 71259716) is N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is CN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccccc1C#N)n2CC(C)(C)O.
What is the InChIKey of N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The InChIKey is ULLIBLJBEUOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-25(2,3)14-22(33)31(6)18-11-12-21-20(13-18)28-23(32(21)16-26(4,5)35)30-24(34)29-19-10-8-7-9-17(19)15-27/h7-13,35H,14,16H2,1-6H3,(H2,28,29,30,34).
What are the key properties of N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide has a molecular weight of 476.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 71259716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).