[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate

C24H29NO5 — CID 4215187

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OCCOc1ccccc1)NC1CCCCCC1
InChIInChI=1S/C24H29NO5/c26-23(25-19-10-4-1-2-5-11-19)18-30-24(27)21-14-8-9-15-22(21)29-17-16-28-20-12-6-3-7-13-20/h3,6-9,12-15,19H,1-2,4-5,10-11,16-18H2,(H,25,26)
InChIKeyKPRAHLQMYIAHOQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.14
Rot. Bonds9

About [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate

[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate (PubChem CID 4215187) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
PubChem CID4215187
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OCCOc1ccccc1)NC1CCCCCC1
InChIInChI=1S/C24H29NO5/c26-23(25-19-10-4-1-2-5-11-19)18-30-24(27)21-14-8-9-15-22(21)29-17-16-28-20-12-6-3-7-13-20/h3,6-9,12-15,19H,1-2,4-5,10-11,16-18H2,(H,25,26)
InChIKeyKPRAHLQMYIAHOQ-UHFFFAOYSA-N
XLogP4.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.14
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

[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate
CID 8921899
[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2595737
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[2-(cyclohexylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075577
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2652492
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2595744
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 55317036
[2-(cyclopentylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671223
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2100040
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654844

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate (CID 4215187) is [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate is O=C(COC(=O)c1ccccc1OCCOc1ccccc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
The InChIKey is KPRAHLQMYIAHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c26-23(25-19-10-4-1-2-5-11-19)18-30-24(27)21-14-8-9-15-22(21)29-17-16-28-20-12-6-3-7-13-20/h3,6-9,12-15,19H,1-2,4-5,10-11,16-18H2,(H,25,26).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate has a molecular weight of 411.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 4215187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).