ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate

C22H33NO5 — CID 100763068

IUPACethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)C2(OCC)CCC(C)CC2)cc1C(=O)OCC
InChIInChI=1S/C22H33NO5/c1-5-14-27-19-9-8-17(15-18(19)20(24)26-6-2)23-21(25)22(28-7-3)12-10-16(4)11-13-22/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,23,25)
InChIKeySQJGZZUXOURGOV-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.58
Rot. Bonds9

About ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate

ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate (PubChem CID 100763068) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
PubChem CID100763068
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)C2(OCC)CCC(C)CC2)cc1C(=O)OCC
InChIInChI=1S/C22H33NO5/c1-5-14-27-19-9-8-17(15-18(19)20(24)26-6-2)23-21(25)22(28-7-3)12-10-16(4)11-13-22/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,23,25)
InChIKeySQJGZZUXOURGOV-UHFFFAOYSA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate with MolForge

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Related Compounds

ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100757676
methyl 2-ethoxy-5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100763017
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
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
methyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-methoxybenzoate
CID 100763011
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
ethyl 2-ethoxy-5-[(1-ethoxycyclohexanecarbonyl)amino]benzoate
CID 100761921
methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100768405
ethyl 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756963

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate?
The IUPAC name of ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate (CID 100763068) is ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate?
The canonical SMILES for ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate is CCCOc1ccc(NC(=O)C2(OCC)CCC(C)CC2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate?
The InChIKey is SQJGZZUXOURGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-5-14-27-19-9-8-17(15-18(19)20(24)26-6-2)23-21(25)22(28-7-3)12-10-16(4)11-13-22/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,23,25).
What are the key properties of ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate?
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate has a molecular weight of 391.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate is sourced from PubChem (CID 100763068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).