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

C27H34N6O3 — CID 71505305

IUPACN-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
SMILESCCC(CC)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C)c(C#N)c1)n2CC(C)(C)O
InChIInChI=1S/C27H34N6O3/c1-7-18(8-2)24(34)32(6)21-11-12-23-22(14-21)30-25(33(23)16-27(4,5)36)31-26(35)29-20-10-9-17(3)19(13-20)15-28/h9-14,18,36H,7-8,16H2,1-6H3,(H2,29,30,31,35)
InChIKeyFZZUNQVYPNNSIT-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.03
Rot. Bonds8

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

N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide (PubChem CID 71505305) 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]-2-ethyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
PubChem CID71505305
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]-2-ethyl-N-methylbutanamide
SMILESCCC(CC)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C)c(C#N)c1)n2CC(C)(C)O
InChIInChI=1S/C27H34N6O3/c1-7-18(8-2)24(34)32(6)21-11-12-23-22(14-21)30-25(33(23)16-27(4,5)36)31-26(35)29-20-10-9-17(3)19(13-20)15-28/h9-14,18,36H,7-8,16H2,1-6H3,(H2,29,30,31,35)
InChIKeyFZZUNQVYPNNSIT-UHFFFAOYSA-N
XLogP5.03
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The IUPAC name of N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide (CID 71505305) is N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide.
What is the SMILES notation for N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The canonical SMILES for N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide is CCC(CC)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C)c(C#N)c1)n2CC(C)(C)O.
What is the InChIKey of N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The InChIKey is FZZUNQVYPNNSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-7-18(8-2)24(34)32(6)21-11-12-23-22(14-21)30-25(33(23)16-27(4,5)36)31-26(35)29-20-10-9-17(3)19(13-20)15-28/h9-14,18,36H,7-8,16H2,1-6H3,(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]-2-ethyl-N-methylbutanamide?
N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide has a molecular weight of 490.61 g/mol, XLogP of 5.03, 8 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]-2-ethyl-N-methylbutanamide is sourced from PubChem (CID 71505305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).