methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate

C20H27ClN2O4 — CID 109149474

IUPACmethyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCN(CC)C(=O)C1CCC(C(=O)Nc2cc(C(=O)OC)ccc2Cl)CC1
InChIInChI=1S/C20H27ClN2O4/c1-4-23(5-2)19(25)14-8-6-13(7-9-14)18(24)22-17-12-15(20(26)27-3)10-11-16(17)21/h10-14H,4-9H2,1-3H3,(H,22,24)
InChIKeyUWPZQPFIIWISIN-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.74
Rot. Bonds6

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

methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 109149474) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID109149474
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Namemethyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCN(CC)C(=O)C1CCC(C(=O)Nc2cc(C(=O)OC)ccc2Cl)CC1
InChIInChI=1S/C20H27ClN2O4/c1-4-23(5-2)19(25)14-8-6-13(7-9-14)18(24)22-17-12-15(20(26)27-3)10-11-16(17)21/h10-14H,4-9H2,1-3H3,(H,22,24)
InChIKeyUWPZQPFIIWISIN-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664
methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149471
methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
methyl 4-chloro-3-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109099029
1-N-(4-acetylphenyl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149468

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate (CID 109149474) is methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate is CCN(CC)C(=O)C1CCC(C(=O)Nc2cc(C(=O)OC)ccc2Cl)CC1.
What is the InChIKey of methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is UWPZQPFIIWISIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-4-23(5-2)19(25)14-8-6-13(7-9-14)18(24)22-17-12-15(20(26)27-3)10-11-16(17)21/h10-14H,4-9H2,1-3H3,(H,22,24).
What are the key properties of methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate?
methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 394.90 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109149474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).