N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

C27H34N6O3 — CID 71258490

IUPACN-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCc1ccc(NC(=O)Nc2nc3cc(N(C)C(=O)CC(C)(C)C)ccc3n2CC(C)(C)O)cc1C#N
InChIInChI=1S/C27H34N6O3/c1-17-8-9-19(12-18(17)15-28)29-25(35)31-24-30-21-13-20(32(7)23(34)14-26(2,3)4)10-11-22(21)33(24)16-27(5,6)36/h8-13,36H,14,16H2,1-7H3,(H2,29,30,31,35)
InChIKeyHQDSJYOYZXFXJA-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.03
Rot. Bonds6

About N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (PubChem CID 71258490) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
PubChem CID71258490
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC NameN-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCc1ccc(NC(=O)Nc2nc3cc(N(C)C(=O)CC(C)(C)C)ccc3n2CC(C)(C)O)cc1C#N
InChIInChI=1S/C27H34N6O3/c1-17-8-9-19(12-18(17)15-28)29-25(35)31-24-30-21-13-20(32(7)23(34)14-26(2,3)4)10-11-22(21)33(24)16-27(5,6)36/h8-13,36H,14,16H2,1-7H3,(H2,29,30,31,35)
InChIKeyHQDSJYOYZXFXJA-UHFFFAOYSA-N
XLogP5.03
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-(3-amino-3-oxopropyl)-5-(N-methylacetamido)-1H-benzo[d]imidazol-2-yl)-4-cyanobenzamide
CID 44589047
N-(1-(3-amino-3-oxopropyl)-5-(N-methylpropionamido)-1H-benzo[d]imidazol-2-yl)-4-cyanobenzamide
CID 44589048
N-(1-(3-amino-3-oxopropyl)-5-(N-methylisobutyramido)-1H-benzo[d]imidazol-2-yl)-4-cyanobenzamide
CID 44589049
N-(3-Acetylamino-phenyl)-3-(5,6-dimethyl-benzoimidazol-1-yl)-propionamide
CID 645626
4-(1-butyl-6-oxo-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-2-yl)benzonitrile
CID 24789902
N-[5-(Benzoyl-methyl-amino)-1-(2-carbamoyl-ethyl)-1H-benzoimidazol-2-yl]-4-cyano-3-methyl-benzamide
CID 44589016
N-[2-amino-1-(3-phenylpropyl)benzimidazol-5-yl]decanamide;hydrochloride
CID 139559889
N-[2-amino-1-(3-phenylpropyl)benzimidazol-5-yl]undecanamide;hydrochloride
CID 145986847
N-(4-cyanophenyl)-N'-[3-(2,5,6-trimethyl-1H-benzimidazol-1-yl)propyl]urea
CID 3237816
1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
CID 24789779
1-butyl-2-(2-methylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
CID 24792237
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640153

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (CID 71258490) is N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is Cc1ccc(NC(=O)Nc2nc3cc(N(C)C(=O)CC(C)(C)C)ccc3n2CC(C)(C)O)cc1C#N.
What is the InChIKey of N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The InChIKey is HQDSJYOYZXFXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17-8-9-19(12-18(17)15-28)29-25(35)31-24-30-21-13-20(32(7)23(34)14-26(2,3)4)10-11-22(21)33(24)16-27(5,6)36/h8-13,36H,14,16H2,1-7H3,(H2,29,30,31,35).
What are the key properties of N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide has a molecular weight of 490.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 71258490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).