4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide

C26H34N6O4 — CID 67544859

IUPAC4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide
SMILESCCCCCNC(=O)c1ccc(Cc2nc(NC(=O)Nc3ccc(CCCC)cc3)c(C(N)=O)[nH]2)o1
InChIInChI=1S/C26H34N6O4/c1-3-5-7-15-28-25(34)20-14-13-19(36-20)16-21-30-22(23(27)33)24(31-21)32-26(35)29-18-11-9-17(10-12-18)8-6-4-2/h9-14H,3-8,15-16H2,1-2H3,(H2,27,33)(H,28,34)(H,30,31)(H2,29,32,35)
InChIKeyNJSJEAXUBUONQM-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.60
Rot. Bonds13

About 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide

4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide (PubChem CID 67544859) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide
PubChem CID67544859
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide
SMILESCCCCCNC(=O)c1ccc(Cc2nc(NC(=O)Nc3ccc(CCCC)cc3)c(C(N)=O)[nH]2)o1
InChIInChI=1S/C26H34N6O4/c1-3-5-7-15-28-25(34)20-14-13-19(36-20)16-21-30-22(23(27)33)24(31-21)32-26(35)29-18-11-9-17(10-12-18)8-6-4-2/h9-14H,3-8,15-16H2,1-2H3,(H2,27,33)(H,28,34)(H,30,31)(H2,29,32,35)
InChIKeyNJSJEAXUBUONQM-UHFFFAOYSA-N
XLogP4.60
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide (CID 67544859) is 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide is CCCCCNC(=O)c1ccc(Cc2nc(NC(=O)Nc3ccc(CCCC)cc3)c(C(N)=O)[nH]2)o1.
What is the InChIKey of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
The InChIKey is NJSJEAXUBUONQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-3-5-7-15-28-25(34)20-14-13-19(36-20)16-21-30-22(23(27)33)24(31-21)32-26(35)29-18-11-9-17(10-12-18)8-6-4-2/h9-14H,3-8,15-16H2,1-2H3,(H2,27,33)(H,28,34)(H,30,31)(H2,29,32,35).
What are the key properties of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.60, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 67544859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).