N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide

C29H28N4O4 — CID 11329445

IUPACN-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(COC(c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1
InChIInChI=1S/C29H28N4O4/c1-33-19-31-16-27(33)29(21-9-7-20(15-30)8-10-21)37-17-23-11-12-24(32-28(34)18-35-2)14-26(23)22-5-4-6-25(13-22)36-3/h4-14,16,19,29H,17-18H2,1-3H3,(H,32,34)
InChIKeyFWKRIHUCKMGEAT-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.86
Rot. Bonds10

About N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide

N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide (PubChem CID 11329445) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide
PubChem CID11329445
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(COC(c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1
InChIInChI=1S/C29H28N4O4/c1-33-19-31-16-27(33)29(21-9-7-20(15-30)8-10-21)37-17-23-11-12-24(32-28(34)18-35-2)14-26(23)22-5-4-6-25(13-22)36-3/h4-14,16,19,29H,17-18H2,1-3H3,(H,32,34)
InChIKeyFWKRIHUCKMGEAT-UHFFFAOYSA-N
XLogP4.86
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide (CID 11329445) is N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(COC(c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1.
What is the InChIKey of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide?
The InChIKey is FWKRIHUCKMGEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-33-19-31-16-27(33)29(21-9-7-20(15-30)8-10-21)37-17-23-11-12-24(32-28(34)18-35-2)14-26(23)22-5-4-6-25(13-22)36-3/h4-14,16,19,29H,17-18H2,1-3H3,(H,32,34).
What are the key properties of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide?
N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide has a molecular weight of 496.57 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 11329445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).