ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate

C23H35NO5 — CID 100762133

IUPACethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C(=O)OCC
InChIInChI=1S/C23H35NO5/c1-4-7-16-28-20-13-12-18(17-19(20)21(25)27-5-2)24-22(26)23(29-6-3)14-10-8-9-11-15-23/h12-13,17H,4-11,14-16H2,1-3H3,(H,24,26)
InChIKeyVWWJXNPABJBLFS-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.11
Rot. Bonds10

About ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate

ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate (PubChem CID 100762133) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
PubChem CID100762133
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nameethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C(=O)OCC
InChIInChI=1S/C23H35NO5/c1-4-7-16-28-20-13-12-18(17-19(20)21(25)27-5-2)24-22(26)23(29-6-3)14-10-8-9-11-15-23/h12-13,17H,4-11,14-16H2,1-3H3,(H,24,26)
InChIKeyVWWJXNPABJBLFS-UHFFFAOYSA-N
XLogP5.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.11
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 2-ethoxy-5-[(1-ethoxycyclohexanecarbonyl)amino]benzoate
CID 100761921
ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
CID 133203950
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756523
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100761993
ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100757676
N-(4-butoxyphenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100730341
methyl 2-ethoxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 100766696
ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
The IUPAC name of ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate (CID 100762133) is ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate is CCCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
The InChIKey is VWWJXNPABJBLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-4-7-16-28-20-13-12-18(17-19(20)21(25)27-5-2)24-22(26)23(29-6-3)14-10-8-9-11-15-23/h12-13,17H,4-11,14-16H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate?
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate has a molecular weight of 405.54 g/mol, XLogP of 5.11, 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-ethoxycycloheptanecarbonyl)amino]benzoate is sourced from PubChem (CID 100762133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).