methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

C18H24N2O4 — CID 108979812

IUPACmethyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCCCCNC(=O)C1(C(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C18H24N2O4/c1-3-4-7-12-19-16(22)18(10-11-18)17(23)20-14-9-6-5-8-13(14)15(21)24-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyIBHRNMCKGNMLHH-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.50
Rot. Bonds8

About methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 108979812) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID108979812
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCCCCNC(=O)C1(C(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C18H24N2O4/c1-3-4-7-12-19-16(22)18(10-11-18)17(23)20-14-9-6-5-8-13(14)15(21)24-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyIBHRNMCKGNMLHH-UHFFFAOYSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N'-(2-methoxyphenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979794
1-N-pentyl-1-N'-(2-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108979800
1-N-butyl-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108971075
methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108976373
1-N'-(3-chloro-2-methylphenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979784
1-N-butyl-1-N'-(2-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108971107
1-N-butyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108971062
1-N'-(2,6-difluorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979858
1-N'-(2-ethylphenyl)-1-N-propylcyclopropane-1,1-dicarboxamide
CID 108970292
1-N'-(3-methoxyphenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979795
ethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108976392
1-N'-(3-acetamidophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979810

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (CID 108979812) is methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is CCCCCNC(=O)C1(C(=O)Nc2ccccc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is IBHRNMCKGNMLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-4-7-12-19-16(22)18(10-11-18)17(23)20-14-9-6-5-8-13(14)15(21)24-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108979812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).