4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid

C38H49N3O2 — CID 142815364

IUPAC4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid
SMILESCCCCN1C(CN(Cc2ccc(C(=O)O)cc2)CC2CCCCC2)=C(c2ccc(CC)cc2)NC1c1ccccc1C
InChIInChI=1S/C38H49N3O2/c1-4-6-24-41-35(27-40(25-30-13-8-7-9-14-30)26-31-18-22-33(23-19-31)38(42)43)36(32-20-16-29(5-2)17-21-32)39-37(41)34-15-11-10-12-28(34)3/h10-12,15-23,30,37,39H,4-9,13-14,24-27H2,1-3H3,(H,42,43)
InChIKeyIHJFDJCIFMVGJT-UHFFFAOYSA-N
MW579.83 g/mol
LogP8.41
Rot. Bonds13

About 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid

4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid (PubChem CID 142815364) has the molecular formula C38H49N3O2 and a molecular weight of 579.83 g/mol. Its IUPAC name is 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid
PubChem CID142815364
Molecular FormulaC38H49N3O2
Molecular Weight579.83 g/mol
Exact Mass579.38
IUPAC Name4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid
SMILESCCCCN1C(CN(Cc2ccc(C(=O)O)cc2)CC2CCCCC2)=C(c2ccc(CC)cc2)NC1c1ccccc1C
InChIInChI=1S/C38H49N3O2/c1-4-6-24-41-35(27-40(25-30-13-8-7-9-14-30)26-31-18-22-33(23-19-31)38(42)43)36(32-20-16-29(5-2)17-21-32)39-37(41)34-15-11-10-12-28(34)3/h10-12,15-23,30,37,39H,4-9,13-14,24-27H2,1-3H3,(H,42,43)
InChIKeyIHJFDJCIFMVGJT-UHFFFAOYSA-N
XLogP8.41
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid (CID 142815364) is 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid is CCCCN1C(CN(Cc2ccc(C(=O)O)cc2)CC2CCCCC2)=C(c2ccc(CC)cc2)NC1c1ccccc1C.
What is the InChIKey of 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
The InChIKey is IHJFDJCIFMVGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O2/c1-4-6-24-41-35(27-40(25-30-13-8-7-9-14-30)26-31-18-22-33(23-19-31)38(42)43)36(32-20-16-29(5-2)17-21-32)39-37(41)34-15-11-10-12-28(34)3/h10-12,15-23,30,37,39H,4-9,13-14,24-27H2,1-3H3,(H,42,43).
What are the key properties of 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid has a molecular weight of 579.83 g/mol, XLogP of 8.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-butyl-5-(4-ethylphenyl)-2-(2-methylphenyl)-1,2-dihydroimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 142815364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).