N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide

C32H37N3O8 — CID 90681307

IUPACN-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Cc2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n(C)c2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H37N3O8/c1-35-23(14-20-10-12-25(38-3)27(16-20)40-5)22(13-19-9-11-24(37-2)26(15-19)39-4)33-32(35)34-31(36)21-17-28(41-6)30(43-8)29(18-21)42-7/h9-12,15-18H,13-14H2,1-8H3,(H,33,34,36)
InChIKeyPFRQONOHLYKGDV-UHFFFAOYSA-N
MW591.66 g/mol
LogP4.91
Rot. Bonds13

About N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide

N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 90681307) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID90681307
Molecular FormulaC32H37N3O8
Molecular Weight591.66 g/mol
Exact Mass591.26
IUPAC NameN-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Cc2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n(C)c2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H37N3O8/c1-35-23(14-20-10-12-25(38-3)27(16-20)40-5)22(13-19-9-11-24(37-2)26(15-19)39-4)33-32(35)34-31(36)21-17-28(41-6)30(43-8)29(18-21)42-7/h9-12,15-18H,13-14H2,1-8H3,(H,33,34,36)
InChIKeyPFRQONOHLYKGDV-UHFFFAOYSA-N
XLogP4.91
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide (CID 90681307) is N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide is COc1ccc(Cc2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n(C)c2Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is PFRQONOHLYKGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O8/c1-35-23(14-20-10-12-25(38-3)27(16-20)40-5)22(13-19-9-11-24(37-2)26(15-19)39-4)33-32(35)34-31(36)21-17-28(41-6)30(43-8)29(18-21)42-7/h9-12,15-18H,13-14H2,1-8H3,(H,33,34,36).
What are the key properties of N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 591.66 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 90681307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).