ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate

C23H35NO5 — CID 133205439

IUPACethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OCC)c2)CCCC(C)C1
InChIInChI=1S/C23H35NO5/c1-6-13-28-23(12-8-9-17(5)15-23)22(26)24-18-10-11-20(29-16(3)4)19(14-18)21(25)27-7-2/h10-11,14,16-17H,6-9,12-13,15H2,1-5H3,(H,24,26)
InChIKeyUGRGAJDWRVMGCA-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.96
Rot. Bonds9

About ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate

ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate (PubChem CID 133205439) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Nameethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
PubChem CID133205439
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nameethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OCC)c2)CCCC(C)C1
InChIInChI=1S/C23H35NO5/c1-6-13-28-23(12-8-9-17(5)15-23)22(26)24-18-10-11-20(29-16(3)4)19(14-18)21(25)27-7-2/h10-11,14,16-17H,6-9,12-13,15H2,1-5H3,(H,24,26)
InChIKeyUGRGAJDWRVMGCA-UHFFFAOYSA-N
XLogP4.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100762435
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 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100768405
methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100756839
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
ethyl 2-ethoxy-5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756976
ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756963
cis-(1R,3R)-N-(3-chloro-4-ethoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100716342

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The IUPAC name of ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate (CID 133205439) is ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate.
What is the SMILES notation for ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The canonical SMILES for ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate is CCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OCC)c2)CCCC(C)C1.
What is the InChIKey of ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The InChIKey is UGRGAJDWRVMGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-6-13-28-23(12-8-9-17(5)15-23)22(26)24-18-10-11-20(29-16(3)4)19(14-18)21(25)27-7-2/h10-11,14,16-17H,6-9,12-13,15H2,1-5H3,(H,24,26).
What are the key properties of ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate has a molecular weight of 405.54 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 133205439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).