2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C29H35ClN4O4 — CID 10143559

IUPAC2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2OCC#N)c(Cl)c1OC
InChIInChI=1S/C29H35ClN4O4/c1-19(2)13-15-33(29(35)23-11-12-25(36-5)28(37-6)27(23)30)18-26-32-20(3)21(4)34(26)17-22-9-7-8-10-24(22)38-16-14-31/h7-12,19H,13,15-18H2,1-6H3
InChIKeyXPACLMQNDKKWDO-UHFFFAOYSA-N
MW539.08 g/mol
LogP5.81
Rot. Bonds12

About 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 10143559) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID10143559
Molecular FormulaC29H35ClN4O4
Molecular Weight539.08 g/mol
Exact Mass538.23
IUPAC Name2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2OCC#N)c(Cl)c1OC
InChIInChI=1S/C29H35ClN4O4/c1-19(2)13-15-33(29(35)23-11-12-25(36-5)28(37-6)27(23)30)18-26-32-20(3)21(4)34(26)17-22-9-7-8-10-24(22)38-16-14-31/h7-12,19H,13,15-18H2,1-6H3
InChIKeyXPACLMQNDKKWDO-UHFFFAOYSA-N
XLogP5.81
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 10143559) is 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2OCC#N)c(Cl)c1OC.
What is the InChIKey of 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is XPACLMQNDKKWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-19(2)13-15-33(29(35)23-11-12-25(36-5)28(37-6)27(23)30)18-26-32-20(3)21(4)34(26)17-22-9-7-8-10-24(22)38-16-14-31/h7-12,19H,13,15-18H2,1-6H3.
What are the key properties of 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 539.08 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[[2-(cyanomethoxy)phenyl]methyl]-4,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 10143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).