2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

C28H30N4O3 — CID 67573539

IUPAC2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2c(NC(=O)NCC)cccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C28H30N4O3/c1-4-6-14-25-31-26-23(30-28(35)29-5-2)12-9-13-24(26)32(25)19-15-16-20(18(3)17-19)21-10-7-8-11-22(21)27(33)34/h7-13,15-17H,4-6,14H2,1-3H3,(H,33,34)(H2,29,30,35)
InChIKeyXLULIDZWUUODDQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.18
Rot. Bonds8

About 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (PubChem CID 67573539) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
PubChem CID67573539
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2c(NC(=O)NCC)cccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C28H30N4O3/c1-4-6-14-25-31-26-23(30-28(35)29-5-2)12-9-13-24(26)32(25)19-15-16-20(18(3)17-19)21-10-7-8-11-22(21)27(33)34/h7-13,15-17H,4-6,14H2,1-3H3,(H,33,34)(H2,29,30,35)
InChIKeyXLULIDZWUUODDQ-UHFFFAOYSA-N
XLogP6.18
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573224
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoic acid
CID 151403557
2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
CID 152612531
1-benzyl-3-(3-benzyl-2-butyl-7-methylimidazo[4,5-b]pyridin-6-yl)urea
CID 3204062

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (CID 67573539) is 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is CCCCc1nc2c(NC(=O)NCC)cccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The InChIKey is XLULIDZWUUODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-4-6-14-25-31-26-23(30-28(35)29-5-2)12-9-13-24(26)32(25)19-15-16-20(18(3)17-19)21-10-7-8-11-22(21)27(33)34/h7-13,15-17H,4-6,14H2,1-3H3,(H,33,34)(H2,29,30,35).
What are the key properties of 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67573539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).