1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide

C21H25N3O2 — CID 108976842

IUPAC1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)C1(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C21H25N3O2/c1-14(2)17-8-4-6-15(3)18(17)24-20(26)21(9-10-21)19(25)23-13-16-7-5-11-22-12-16/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyIGWGNQAJYSAKKD-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.55
Rot. Bonds6

About 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide

1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976842) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976842
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)C1(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C21H25N3O2/c1-14(2)17-8-4-6-15(3)18(17)24-20(26)21(9-10-21)19(25)23-13-16-7-5-11-22-12-16/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyIGWGNQAJYSAKKD-UHFFFAOYSA-N
XLogP3.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.55
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

1-N-(2-methyl-6-propan-2-ylphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137086
1-N-[(4-chlorophenyl)methyl]-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976096
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
1-N'-(4-chloro-2-methylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976852
1-N-propyl-1-N'-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970227
1-N-[2-(4-methoxyphenyl)ethyl]-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108977765
1-carbamothioyl-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80592389
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113163658
1-N',1-N'-diethyl-1-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108979075
1-N-(4-chlorophenyl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982167
1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976889
1-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80591201

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide (CID 108976842) is 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide is Cc1cccc(C(C)C)c1NC(=O)C1(C(=O)NCc2cccnc2)CC1.
What is the InChIKey of 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is IGWGNQAJYSAKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14(2)17-8-4-6-15(3)18(17)24-20(26)21(9-10-21)19(25)23-13-16-7-5-11-22-12-16/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).