1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide

C23H27N3O3 — CID 108976256

IUPAC1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccccc1CNC(=O)C1(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-29-20-7-3-2-6-17(20)16-24-21(27)23(12-13-23)22(28)25-18-8-10-19(11-9-18)26-14-4-5-15-26/h2-3,6-11H,4-5,12-16H2,1H3,(H,24,27)(H,25,28)
InChIKeyKVUCCHGVDGLBTE-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.33
Rot. Bonds7

About 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide

1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976256) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976256
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccccc1CNC(=O)C1(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-29-20-7-3-2-6-17(20)16-24-21(27)23(12-13-23)22(28)25-18-8-10-19(11-9-18)26-14-4-5-15-26/h2-3,6-11H,4-5,12-16H2,1H3,(H,24,27)(H,25,28)
InChIKeyKVUCCHGVDGLBTE-UHFFFAOYSA-N
XLogP3.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.33
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-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976196
N-[(2-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108527615
1-(2-methoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxamide
CID 110439047
1-N-[(2-methoxyphenyl)methyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976215
1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108983207
1-N-(2-methylpropyl)-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108971320
1-N-(3-methoxypropyl)-1-N'-(4-piperidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108972989
1-N'-(2,4-dimethoxyphenyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976242
1-N'-(4-piperidin-1-ylphenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108977040
1-(2-methoxyphenyl)-3-[(4-piperidin-1-ylphenyl)methyl]urea
CID 94393323
1-N-prop-2-enyl-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108970930
1-N-[[2-(difluoromethoxy)phenyl]methyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 47085091

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide (CID 108976256) is 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide is COc1ccccc1CNC(=O)C1(C(=O)Nc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is KVUCCHGVDGLBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-20-7-3-2-6-17(20)16-24-21(27)23(12-13-23)22(28)25-18-8-10-19(11-9-18)26-14-4-5-15-26/h2-3,6-11H,4-5,12-16H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide?
1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-methoxyphenyl)methyl]-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).