1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide

C20H23N3O2 — CID 108976994

IUPAC1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)NCc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C20H23N3O2/c1-13-10-14(2)17(15(3)11-13)23-19(25)20(6-7-20)18(24)22-12-16-4-8-21-9-5-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyRNKQKRJLYHQNPT-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.04
Rot. Bonds5

About 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide

1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976994) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976994
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)NCc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C20H23N3O2/c1-13-10-14(2)17(15(3)11-13)23-19(25)20(6-7-20)18(24)22-12-16-4-8-21-9-5-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyRNKQKRJLYHQNPT-UHFFFAOYSA-N
XLogP3.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(pyridin-4-ylmethyl)-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109137238
1-N-[(2-methylphenyl)methyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974975
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
1-N'-(2-ethylphenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976988
1-N-[(2-methoxyphenyl)methyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976215
ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108977072
1-N-(3-methylbutyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108979657
1-N-(2-methoxyethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108972761
1-N-benzyl-1-N'-(4-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974824
1-N'-(2,3-dichlorophenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108977068
1-N'-(4-chloro-2-methylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976852

Frequently Asked Questions

What is the IUPAC name of 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide (CID 108976994) is 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide is Cc1cc(C)c(NC(=O)C2(C(=O)NCc3ccncc3)CC2)c(C)c1.
What is the InChIKey of 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is RNKQKRJLYHQNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13-10-14(2)17(15(3)11-13)23-19(25)20(6-7-20)18(24)22-12-16-4-8-21-9-5-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide?
1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).