methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate

C20H28N2O4 — CID 109149471

IUPACmethyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCN(CC)C(=O)C1CCC(C(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C20H28N2O4/c1-4-22(5-2)19(24)15-12-10-14(11-13-15)18(23)21-17-9-7-6-8-16(17)20(25)26-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,23)
InChIKeyNSSBXKLUNLLBDR-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate

methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 109149471) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID109149471
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCN(CC)C(=O)C1CCC(C(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C20H28N2O4/c1-4-22(5-2)19(24)15-12-10-14(11-13-15)18(23)21-17-9-7-6-8-16(17)20(25)26-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,23)
InChIKeyNSSBXKLUNLLBDR-UHFFFAOYSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,4-N-diethyl-1-N-(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149427
methyl 2-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]benzoate
CID 23994751
1-N-(2-cyanophenyl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149507
methyl 2-[[4-(prop-2-enylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109144986
methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149474
ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109149984
1-N-(2-ethylphenyl)-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109150141
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794
methyl 2-(oxane-3-carbonylamino)benzoate
CID 55109995
ethyl 2-(oxane-4-carbonylamino)benzoate
CID 30790941
4-N,4-N-diethyl-1-N-(2-ethyl-6-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149430
4-N-benzyl-1-N-(2,3-dimethylphenyl)-4-N-ethylcyclohexane-1,4-dicarboxamide
CID 109148653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate (CID 109149471) is methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate is CCN(CC)C(=O)C1CCC(C(=O)Nc2ccccc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is NSSBXKLUNLLBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-4-22(5-2)19(24)15-12-10-14(11-13-15)18(23)21-17-9-7-6-8-16(17)20(25)26-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109149471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).