4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide

C31H36N4O3 — CID 66757103

IUPAC4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CC(C)NCc1ccc(C(N)=O)c(O)c1
InChIInChI=1S/C31H36N4O3/c1-4-5-17-35-27(18-21(2)33-20-22-11-16-26(30(32)37)28(36)19-22)29(23-12-14-25(38-3)15-13-23)34-31(35)24-9-7-6-8-10-24/h6-16,19,21,33,36H,4-5,17-18,20H2,1-3H3,(H2,32,37)
InChIKeyMIZNHLRTEPWZDO-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.55
Rot. Bonds12

About 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide

4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide (PubChem CID 66757103) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide
PubChem CID66757103
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CC(C)NCc1ccc(C(N)=O)c(O)c1
InChIInChI=1S/C31H36N4O3/c1-4-5-17-35-27(18-21(2)33-20-22-11-16-26(30(32)37)28(36)19-22)29(23-12-14-25(38-3)15-13-23)34-31(35)24-9-7-6-8-10-24/h6-16,19,21,33,36H,4-5,17-18,20H2,1-3H3,(H2,32,37)
InChIKeyMIZNHLRTEPWZDO-UHFFFAOYSA-N
XLogP5.55
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide?
The IUPAC name of 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide (CID 66757103) is 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide?
The canonical SMILES for 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide is CCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CC(C)NCc1ccc(C(N)=O)c(O)c1.
What is the InChIKey of 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide?
The InChIKey is MIZNHLRTEPWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-4-5-17-35-27(18-21(2)33-20-22-11-16-26(30(32)37)28(36)19-22)29(23-12-14-25(38-3)15-13-23)34-31(35)24-9-7-6-8-10-24/h6-16,19,21,33,36H,4-5,17-18,20H2,1-3H3,(H2,32,37).
What are the key properties of 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide?
4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide has a molecular weight of 512.65 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide is sourced from PubChem (CID 66757103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).