3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid

C33H45N3O2 — CID 69325860

IUPAC3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid
SMILESCCCCC(c1cnc(-c2ccccc2)n1CCCC)N(Cc1cccc(C(=O)O)c1)CC1CCCCC1
InChIInChI=1S/C33H45N3O2/c1-3-5-20-30(31-23-34-32(36(31)21-6-4-2)28-17-11-8-12-18-28)35(24-26-14-9-7-10-15-26)25-27-16-13-19-29(22-27)33(37)38/h8,11-13,16-19,22-23,26,30H,3-7,9-10,14-15,20-21,24-25H2,1-2H3,(H,37,38)
InChIKeyOWFJTWULRYDTJD-UHFFFAOYSA-N
MW515.74 g/mol
LogP8.36
Rot. Bonds14

About 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid

3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid (PubChem CID 69325860) has the molecular formula C33H45N3O2 and a molecular weight of 515.74 g/mol. Its IUPAC name is 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid
PubChem CID69325860
Molecular FormulaC33H45N3O2
Molecular Weight515.74 g/mol
Exact Mass515.35
IUPAC Name3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid
SMILESCCCCC(c1cnc(-c2ccccc2)n1CCCC)N(Cc1cccc(C(=O)O)c1)CC1CCCCC1
InChIInChI=1S/C33H45N3O2/c1-3-5-20-30(31-23-34-32(36(31)21-6-4-2)28-17-11-8-12-18-28)35(24-26-14-9-7-10-15-26)25-27-16-13-19-29(22-27)33(37)38/h8,11-13,16-19,22-23,26,30H,3-7,9-10,14-15,20-21,24-25H2,1-2H3,(H,37,38)
InChIKeyOWFJTWULRYDTJD-UHFFFAOYSA-N
XLogP8.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid (CID 69325860) is 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid is CCCCC(c1cnc(-c2ccccc2)n1CCCC)N(Cc1cccc(C(=O)O)c1)CC1CCCCC1.
What is the InChIKey of 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
The InChIKey is OWFJTWULRYDTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O2/c1-3-5-20-30(31-23-34-32(36(31)21-6-4-2)28-17-11-8-12-18-28)35(24-26-14-9-7-10-15-26)25-27-16-13-19-29(22-27)33(37)38/h8,11-13,16-19,22-23,26,30H,3-7,9-10,14-15,20-21,24-25H2,1-2H3,(H,37,38).
What are the key properties of 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid?
3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid has a molecular weight of 515.74 g/mol, XLogP of 8.36, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-butyl-2-phenylimidazol-4-yl)pentyl-(cyclohexylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 69325860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).