N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide

C26H32N6O3 — CID 71259423

IUPACN-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2cccc(C#N)c2)nc2cc(N(C)C(=O)CC(C)C)ccc21
InChIInChI=1S/C26H32N6O3/c1-5-35-13-7-12-32-23-11-10-21(31(4)24(33)14-18(2)3)16-22(23)29-25(32)30-26(34)28-20-9-6-8-19(15-20)17-27/h6,8-11,15-16,18H,5,7,12-14H2,1-4H3,(H2,28,29,30,34)
InChIKeyYIADXUZTYPCBQQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.99
Rot. Bonds10

About N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide

N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide (PubChem CID 71259423) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
PubChem CID71259423
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC NameN-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2cccc(C#N)c2)nc2cc(N(C)C(=O)CC(C)C)ccc21
InChIInChI=1S/C26H32N6O3/c1-5-35-13-7-12-32-23-11-10-21(31(4)24(33)14-18(2)3)16-22(23)29-25(32)30-26(34)28-20-9-6-8-19(15-20)17-27/h6,8-11,15-16,18H,5,7,12-14H2,1-4H3,(H2,28,29,30,34)
InChIKeyYIADXUZTYPCBQQ-UHFFFAOYSA-N
XLogP4.99
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259438
N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
CID 71259302
N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71259748
N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71259345
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 71259328
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
CID 71259313
3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
CID 58742518
N-(3-cyanophenyl)-4-ethoxy-N-methylbutanamide
CID 78974691
N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 143094243
3-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58742504
N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742894
ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
CID 139444684

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
The IUPAC name of N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide (CID 71259423) is N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide is CCOCCCn1c(NC(=O)Nc2cccc(C#N)c2)nc2cc(N(C)C(=O)CC(C)C)ccc21.
What is the InChIKey of N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
The InChIKey is YIADXUZTYPCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-5-35-13-7-12-32-23-11-10-21(31(4)24(33)14-18(2)3)16-22(23)29-25(32)30-26(34)28-20-9-6-8-19(15-20)17-27/h6,8-11,15-16,18H,5,7,12-14H2,1-4H3,(H2,28,29,30,34).
What are the key properties of N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide?
N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide has a molecular weight of 476.58 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 71259423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).