methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate

C20H29NO5 — CID 100762098

IUPACmethyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C(=O)OC
InChIInChI=1S/C20H29NO5/c1-4-25-17-11-10-15(14-16(17)18(22)24-3)21-19(23)20(26-5-2)12-8-6-7-9-13-20/h10-11,14H,4-9,12-13H2,1-3H3,(H,21,23)
InChIKeyJCROEJPLHYQRFU-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.94
Rot. Bonds7

About methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate

methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate (PubChem CID 100762098) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
PubChem CID100762098
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namemethyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C(=O)OC
InChIInChI=1S/C20H29NO5/c1-4-25-17-11-10-15(14-16(17)18(22)24-3)21-19(23)20(26-5-2)12-8-6-7-9-13-20/h10-11,14H,4-9,12-13H2,1-3H3,(H,21,23)
InChIKeyJCROEJPLHYQRFU-UHFFFAOYSA-N
XLogP3.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
ethyl 2-ethoxy-5-[(1-ethoxycyclohexanecarbonyl)amino]benzoate
CID 100761921
methyl 2-ethoxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 100766696
methyl 2-ethoxy-5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100763017
methyl 2-ethoxy-5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100762269
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756523
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
methyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-methoxybenzoate
CID 100763011
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate (CID 100762098) is methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate is CCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
The InChIKey is JCROEJPLHYQRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-25-17-11-10-15(14-16(17)18(22)24-3)21-19(23)20(26-5-2)12-8-6-7-9-13-20/h10-11,14H,4-9,12-13H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate has a molecular weight of 363.45 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate is sourced from PubChem (CID 100762098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).