ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate

C22H33NO5 — CID 100757676

IUPACethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C(=O)OCC
InChIInChI=1S/C22H33NO5/c1-5-7-14-28-19-9-8-17(15-18(19)20(24)27-6-2)23-21(25)22(26-4)12-10-16(3)11-13-22/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,23,25)
InChIKeyNTZVBGMVGCOJBA-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.58
Rot. Bonds9

About ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate

ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate (PubChem CID 100757676) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
PubChem CID100757676
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C(=O)OCC
InChIInChI=1S/C22H33NO5/c1-5-7-14-28-19-9-8-17(15-18(19)20(24)27-6-2)23-21(25)22(26-4)12-10-16(3)11-13-22/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,23,25)
InChIKeyNTZVBGMVGCOJBA-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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
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
methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756523
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
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
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-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756528
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
methyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-methoxybenzoate
CID 100763011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate (CID 100757676) is ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate is CCCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is NTZVBGMVGCOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-5-7-14-28-19-9-8-17(15-18(19)20(24)27-6-2)23-21(25)22(26-4)12-10-16(3)11-13-22/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,23,25).
What are the key properties of ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate?
ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate 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 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 100757676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).