4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid

C33H39N3O2 — CID 18438072

IUPAC4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)cc1)[C@H](C)c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H39N3O2/c1-4-6-22-35(24-26-18-20-29(21-19-26)33(37)38)25(3)31-30(27-14-10-8-11-15-27)34-32(36(31)23-7-5-2)28-16-12-9-13-17-28/h8-21,25H,4-7,22-24H2,1-3H3,(H,37,38)/t25-/m1/s1
InChIKeySJISEKRPJNQPIT-RUZDIDTESA-N
MW509.69 g/mol
LogP8.08
Rot. Bonds13

About 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid

4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid (PubChem CID 18438072) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid
PubChem CID18438072
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Name4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)cc1)[C@H](C)c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H39N3O2/c1-4-6-22-35(24-26-18-20-29(21-19-26)33(37)38)25(3)31-30(27-14-10-8-11-15-27)34-32(36(31)23-7-5-2)28-16-12-9-13-17-28/h8-21,25H,4-7,22-24H2,1-3H3,(H,37,38)/t25-/m1/s1
InChIKeySJISEKRPJNQPIT-RUZDIDTESA-N
XLogP8.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine
CID 58818079
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine
CID 67209397
4-[[benzyl-[2-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzamide
CID 10196408
4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol
CID 69326576
4-[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]ethyl-(3-methylbutyl)amino]methyl]benzamide
CID 142815302
1-[4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 18437757
4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol
CID 58817955
N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
CID 69325654
(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-(cyclohexylmethyl)-N-[[4-(difluoromethoxy)phenyl]methyl]pentan-1-amine
CID 58817867
methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate
CID 91254611
4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 18437887
4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide
CID 91235657

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid (CID 18438072) is 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid is CCCCN(Cc1ccc(C(=O)O)cc1)[C@H](C)c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid?
The InChIKey is SJISEKRPJNQPIT-RUZDIDTESA-N. The full InChI is InChI=1S/C33H39N3O2/c1-4-6-22-35(24-26-18-20-29(21-19-26)33(37)38)25(3)31-30(27-14-10-8-11-15-27)34-32(36(31)23-7-5-2)28-16-12-9-13-17-28/h8-21,25H,4-7,22-24H2,1-3H3,(H,37,38)/t25-/m1/s1.
What are the key properties of 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid?
4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid has a molecular weight of 509.69 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18438072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).