ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate

C20H29NO5 — CID 100756963

IUPACethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)ccc1OCC
InChIInChI=1S/C20H29NO5/c1-5-25-17-10-9-15(12-16(17)18(22)26-6-2)21-19(23)20(24-4)11-7-8-14(3)13-20/h9-10,12,14H,5-8,11,13H2,1-4H3,(H,21,23)/t14-,20+/m1/s1
InChIKeyFKWIXBJRIMFRJB-VLIAUNLRSA-N
MW363.45 g/mol
LogP3.80
Rot. Bonds7

About ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate

ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate (PubChem CID 100756963) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
PubChem CID100756963
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nameethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)ccc1OCC
InChIInChI=1S/C20H29NO5/c1-5-25-17-10-9-15(12-16(17)18(22)26-6-2)21-19(23)20(24-4)11-7-8-14(3)13-20/h9-10,12,14H,5-8,11,13H2,1-4H3,(H,21,23)/t14-,20+/m1/s1
InChIKeyFKWIXBJRIMFRJB-VLIAUNLRSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-ethoxy-5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756976
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022
methyl 2-ethoxy-5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100762269
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
ethyl 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100767818
ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
CID 133203950
methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100756892
ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100762435
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate (CID 100756963) is ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)ccc1OCC.
What is the InChIKey of ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
The InChIKey is FKWIXBJRIMFRJB-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-25-17-10-9-15(12-16(17)18(22)26-6-2)21-19(23)20(24-4)11-7-8-14(3)13-20/h9-10,12,14H,5-8,11,13H2,1-4H3,(H,21,23)/t14-,20+/m1/s1.
What are the key properties of ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate has a molecular weight of 363.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 100756963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).