ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate

C23H35NO5 — CID 133203950

IUPACethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OCC)CCCC(C)C2)cc1C(=O)OCC
InChIInChI=1S/C23H35NO5/c1-5-8-14-28-20-12-11-18(15-19(20)21(25)27-6-2)24-22(26)23(29-7-3)13-9-10-17(4)16-23/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,24,26)
InChIKeyOGECNACAGFGAIG-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.97
Rot. Bonds10

About ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate

ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate (PubChem CID 133203950) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
PubChem CID133203950
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nameethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OCC)CCCC(C)C2)cc1C(=O)OCC
InChIInChI=1S/C23H35NO5/c1-5-8-14-28-20-12-11-18(15-19(20)21(25)27-6-2)24-22(26)23(29-7-3)13-9-10-17(4)16-23/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,24,26)
InChIKeyOGECNACAGFGAIG-UHFFFAOYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100767818
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
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
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
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
ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756963
ethyl 2-ethoxy-5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756976
ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 133205439
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100757676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate (CID 133203950) is ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate is CCCCOc1ccc(NC(=O)C2(OCC)CCCC(C)C2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is OGECNACAGFGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-8-14-28-20-12-11-18(15-19(20)21(25)27-6-2)24-22(26)23(29-7-3)13-9-10-17(4)16-23/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,24,26).
What are the key properties of ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate?
ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate 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 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 133203950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).