1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide

C23H27N3O3 — CID 108983207

IUPAC1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-16-5-10-20(29-2)19(15-16)25-22(28)23(11-12-23)21(27)24-17-6-8-18(9-7-17)26-13-3-4-14-26/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXLFFNEYCDMSITC-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.96
Rot. Bonds6

About 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108983207) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108983207
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-16-5-10-20(29-2)19(15-16)25-22(28)23(11-12-23)21(27)24-17-6-8-18(9-7-17)26-13-3-4-14-26/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXLFFNEYCDMSITC-UHFFFAOYSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(2,5-dimethylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981349
1-N'-(3,5-dimethylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981505
1-N'-(2,5-dimethoxyphenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980885
1-N'-(3,5-dimethylphenyl)-1-N-(4-piperidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981506
1-(2-methoxy-5-methylphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69447816
1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976256
N'-(2-methoxy-5-methylphenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]oxamide
CID 16892238
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-N'-(2,5-dimethoxyphenyl)-1-N-(2,5-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981334
N'-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987415
1-N'-(5-chloro-2-methylphenyl)-1-N-(2-methoxy-5-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982691
1-(2-ethylpiperidine-1-carbonyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 108980063

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide (CID 108983207) is 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(C)cc1NC(=O)C1(C(=O)Nc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is XLFFNEYCDMSITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-5-10-20(29-2)19(15-16)25-22(28)23(11-12-23)21(27)24-17-6-8-18(9-7-17)26-13-3-4-14-26/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108983207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).