ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate

C22H32N2O4 — CID 109149984

IUPACethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCCCCN(C)C(=O)C1CCC(C(=O)Nc2ccccc2C(=O)OCC)CC1
InChIInChI=1S/C22H32N2O4/c1-4-6-15-24(3)21(26)17-13-11-16(12-14-17)20(25)23-19-10-8-7-9-18(19)22(27)28-5-2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H,23,25)
InChIKeyZMFKYRAFUYQXSE-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate

ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate (PubChem CID 109149984) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
PubChem CID109149984
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nameethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCCCCN(C)C(=O)C1CCC(C(=O)Nc2ccccc2C(=O)OCC)CC1
InChIInChI=1S/C22H32N2O4/c1-4-6-15-24(3)21(26)17-13-11-16(12-14-17)20(25)23-19-10-8-7-9-18(19)22(27)28-5-2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H,23,25)
InChIKeyZMFKYRAFUYQXSE-UHFFFAOYSA-N
XLogP3.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108501865
ethyl 2-(oxane-4-carbonylamino)benzoate
CID 30790941
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoethyl]amino]benzoate
CID 109006261
ethyl 2-[[1-(dimethylsulfamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008687
ethyl 2-[4-(cyclopropanecarbonylamino)anilino]benzoate
CID 112989771
methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149471
ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 17082543
1-N-(4-bromophenyl)-4-N-butyl-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109149942
ethyl 2-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008681
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
ethyl 2-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]amino]benzoate
CID 113022585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate (CID 109149984) is ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate is CCCCN(C)C(=O)C1CCC(C(=O)Nc2ccccc2C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The InChIKey is ZMFKYRAFUYQXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-6-15-24(3)21(26)17-13-11-16(12-14-17)20(25)23-19-10-8-7-9-18(19)22(27)28-5-2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 388.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109149984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).