4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide

C36H44N4O3 — CID 18437964

IUPAC4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc(C(N)=O)c(O)c1)CC1CCCCC1
InChIInChI=1S/C36H44N4O3/c1-3-4-21-40-32(34(28-16-18-30(43-2)19-17-28)38-36(40)29-13-9-6-10-14-29)25-39(23-26-11-7-5-8-12-26)24-27-15-20-31(35(37)42)33(41)22-27/h6,9-10,13-20,22,26,41H,3-5,7-8,11-12,21,23-25H2,1-2H3,(H2,37,42)
InChIKeyZESFJQMQIBRQAR-UHFFFAOYSA-N
MW580.77 g/mol
LogP7.41
Rot. Bonds13

About 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide

4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide (PubChem CID 18437964) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide
PubChem CID18437964
Molecular FormulaC36H44N4O3
Molecular Weight580.77 g/mol
Exact Mass580.34
IUPAC Name4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc(C(N)=O)c(O)c1)CC1CCCCC1
InChIInChI=1S/C36H44N4O3/c1-3-4-21-40-32(34(28-16-18-30(43-2)19-17-28)38-36(40)29-13-9-6-10-14-29)25-39(23-26-11-7-5-8-12-26)24-27-15-20-31(35(37)42)33(41)22-27/h6,9-10,13-20,22,26,41H,3-5,7-8,11-12,21,23-25H2,1-2H3,(H2,37,42)
InChIKeyZESFJQMQIBRQAR-UHFFFAOYSA-N
XLogP7.41
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide?
The IUPAC name of 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide (CID 18437964) is 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide?
The canonical SMILES for 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide is CCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc(C(N)=O)c(O)c1)CC1CCCCC1.
What is the InChIKey of 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide?
The InChIKey is ZESFJQMQIBRQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O3/c1-3-4-21-40-32(34(28-16-18-30(43-2)19-17-28)38-36(40)29-13-9-6-10-14-29)25-39(23-26-11-7-5-8-12-26)24-27-15-20-31(35(37)42)33(41)22-27/h6,9-10,13-20,22,26,41H,3-5,7-8,11-12,21,23-25H2,1-2H3,(H2,37,42).
What are the key properties of 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide?
4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide has a molecular weight of 580.77 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-2-hydroxybenzamide is sourced from PubChem (CID 18437964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).