methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate

C21H22N2O5 — CID 108976373

IUPACmethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(C(=O)NCc2ccc(OC)cc2)CC1
InChIInChI=1S/C21H22N2O5/c1-27-15-9-7-14(8-10-15)13-22-19(25)21(11-12-21)20(26)23-17-6-4-3-5-16(17)18(24)28-2/h3-10H,11-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXUEQWYSSVQCZBZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.52
Rot. Bonds7

About methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate

methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108976373) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108976373
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(C(=O)NCc2ccc(OC)cc2)CC1
InChIInChI=1S/C21H22N2O5/c1-27-15-9-7-14(8-10-15)13-22-19(25)21(11-12-21)20(26)23-17-6-4-3-5-16(17)18(24)28-2/h3-10H,11-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXUEQWYSSVQCZBZ-UHFFFAOYSA-N
XLogP2.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108976392
1-N'-(2-tert-butylphenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976340
1-N-[(4-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976318
1-N-benzyl-1-N'-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974834
ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108977072
methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108979812
1-N'-(2,6-diethylphenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976338
2-acetamido-N-[(4-methoxyphenyl)methyl]benzamide
CID 3350357
1-N-benzyl-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974806
1-N'-(4-cyanophenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976395
methyl 2-[[1-[benzyl(methyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108975598
1-N-[2-(4-methoxyphenyl)ethyl]-1-N'-(2-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108977761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108976373) is methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1(C(=O)NCc2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is XUEQWYSSVQCZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-15-9-7-14(8-10-15)13-22-19(25)21(11-12-21)20(26)23-17-6-4-3-5-16(17)18(24)28-2/h3-10H,11-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108976373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).