ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate

C23H35NO5 — CID 100767818

IUPACethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@]2(OCCC)CCC[C@H](C)C2)cc1C(=O)OCC
InChIInChI=1S/C23H35NO5/c1-5-13-28-20-11-10-18(15-19(20)21(25)27-7-3)24-22(26)23(29-14-6-2)12-8-9-17(4)16-23/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,24,26)/t17-,23-/m0/s1
InChIKeyUWGNPXJGQOTEQT-SBUREZEXSA-N
MW405.54 g/mol
LogP4.97
Rot. Bonds10

About ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate

ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate (PubChem CID 100767818) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate
PubChem CID100767818
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nameethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@]2(OCCC)CCC[C@H](C)C2)cc1C(=O)OCC
InChIInChI=1S/C23H35NO5/c1-5-13-28-20-11-10-18(15-19(20)21(25)27-7-3)24-22(26)23(29-14-6-2)12-8-9-17(4)16-23/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,24,26)/t17-,23-/m0/s1
InChIKeyUWGNPXJGQOTEQT-SBUREZEXSA-N
XLogP4.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate with MolForge

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Related Compounds

ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
CID 133203950
ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 133205439
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
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756963
ethyl 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100762435
methyl 2-ethoxy-5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100762269
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-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate?
The IUPAC name of ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate (CID 100767818) is ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate?
The canonical SMILES for ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate is CCCOc1ccc(NC(=O)[C@]2(OCCC)CCC[C@H](C)C2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate?
The InChIKey is UWGNPXJGQOTEQT-SBUREZEXSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-13-28-20-11-10-18(15-19(20)21(25)27-7-3)24-22(26)23(29-14-6-2)12-8-9-17(4)16-23/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,24,26)/t17-,23-/m0/s1.
What are the key properties of ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate?
ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate has a molecular weight of 405.54 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100767818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).