ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate

C19H27NO5 — CID 100756528

IUPACethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(OC)CCCCCC2)ccc1OC
InChIInChI=1S/C19H27NO5/c1-4-25-17(21)15-13-14(9-10-16(15)23-2)20-18(22)19(24-3)11-7-5-6-8-12-19/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,22)
InChIKeyKLNAOIDTYLOGCS-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate

ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate (PubChem CID 100756528) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
PubChem CID100756528
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(OC)CCCCCC2)ccc1OC
InChIInChI=1S/C19H27NO5/c1-4-25-17(21)15-13-14(9-10-16(15)23-2)20-18(22)19(24-3)11-7-5-6-8-12-19/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,22)
InChIKeyKLNAOIDTYLOGCS-UHFFFAOYSA-N
XLogP3.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate
CID 100756258
ethyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745600
ethyl 2-ethoxy-5-[(1-ethoxycyclohexanecarbonyl)amino]benzoate
CID 100761921
ethyl 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
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
ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100757676
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
The IUPAC name of ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate (CID 100756528) is ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate is CCOC(=O)c1cc(NC(=O)C2(OC)CCCCCC2)ccc1OC.
What is the InChIKey of ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
The InChIKey is KLNAOIDTYLOGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-25-17(21)15-13-14(9-10-16(15)23-2)20-18(22)19(24-3)11-7-5-6-8-12-19/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate has a molecular weight of 349.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate is sourced from PubChem (CID 100756528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).