1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide

C21H23ClN2O3 — CID 108975623

IUPAC1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1(C(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-14-11-17(18(27-3)12-16(14)22)23-19(25)21(9-10-21)20(26)24(2)13-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,25)
InChIKeyJPMSPNPKXOXZFR-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.03
Rot. Bonds6

About 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide

1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide (PubChem CID 108975623) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
PubChem CID108975623
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1(C(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-14-11-17(18(27-3)12-16(14)22)23-19(25)21(9-10-21)20(26)24(2)13-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,25)
InChIKeyJPMSPNPKXOXZFR-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(4-chloro-2-methoxy-5-methylphenyl)-1-methylurea
CID 108988904
1-N'-benzyl-1-N-(2,4-dimethylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108975549
N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide
CID 108962370
1-N'-benzyl-1-N-(2,3-dichlorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108975622
methyl 2-[[1-[benzyl(methyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108975598
1-N'-benzyl-1-N'-methyl-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108975615
1-N'-(4-chloro-2-methoxy-5-methylphenyl)-1-N-(2,5-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981368
2-[benzyl(ethyl)amino]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 18084887
1-N'-(4-chloro-2-methoxy-5-methylphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982429
1-N'-benzyl-1-N'-methyl-1-N-(2-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108975586
N'-benzyl-N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(2-hydroxyethyl)oxamide
CID 108523848
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 17427883

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide (CID 108975623) is 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide is COc1cc(Cl)c(C)cc1NC(=O)C1(C(=O)N(C)Cc2ccccc2)CC1.
What is the InChIKey of 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The InChIKey is JPMSPNPKXOXZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-14-11-17(18(27-3)12-16(14)22)23-19(25)21(9-10-21)20(26)24(2)13-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,25).
What are the key properties of 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 386.88 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108975623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).