methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate

C20H28N2O4 — CID 109145173

IUPACmethyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCCCNC(=O)C1CCC(C(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C20H28N2O4/c1-3-4-12-21-18(23)14-8-10-15(11-9-14)19(24)22-17-7-5-6-16(13-17)20(25)26-2/h5-7,13-15H,3-4,8-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyOQVFFAPDJOARCQ-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.13
Rot. Bonds7

About methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate

methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 109145173) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID109145173
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCCCNC(=O)C1CCC(C(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C20H28N2O4/c1-3-4-12-21-18(23)14-8-10-15(11-9-14)19(24)22-17-7-5-6-16(13-17)20(25)26-2/h5-7,13-15H,3-4,8-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyOQVFFAPDJOARCQ-UHFFFAOYSA-N
XLogP3.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149868
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[[2-(cyclobutanecarbonylamino)acetyl]amino]benzoate
CID 112999895
methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971120
methyl 3-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-4-methylbenzoate
CID 34143285
4-N-(3-methylphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144346
N-(3-acetylphenyl)-4-butylcyclohexane-1-carboxamide
CID 19206974
4-N-(3-chlorophenyl)-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146679
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052
[2-oxo-2-(4-propylphenyl)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 55338982

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate (CID 109145173) is methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate is CCCCNC(=O)C1CCC(C(=O)Nc2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is OQVFFAPDJOARCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-4-12-21-18(23)14-8-10-15(11-9-14)19(24)22-17-7-5-6-16(13-17)20(25)26-2/h5-7,13-15H,3-4,8-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109145173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).