2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid

C25H31NO6 — CID 54582119

IUPAC2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
SMILESO=C(CC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29NO2.C2H2O4/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21;3-1(4)2(5)6/h3-8,11-14,22H,1-2,9-10,15-19H2;(H,3,4)(H,5,6)
InChIKeyANAOSNOXIZDULI-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.78
Rot. Bonds7

About 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid

2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid (PubChem CID 54582119) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
PubChem CID54582119
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
SMILESO=C(CC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29NO2.C2H2O4/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21;3-1(4)2(5)6/h3-8,11-14,22H,1-2,9-10,15-19H2;(H,3,4)(H,5,6)
InChIKeyANAOSNOXIZDULI-UHFFFAOYSA-N
XLogP3.78
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526
2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate
CID 24842416
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate
CID 13488733
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid
CID 69428656
2-piperidin-1-ylethyl 2-chloroacetate
CID 12849131
1-(3,3-diphenylpropyl)azepane;hydrochloride
CID 3084164
2-piperidin-1-ylethyl 2-bromoacetate
CID 162508900
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
1-[2-(4-butan-2-ylphenoxy)ethyl]piperidine;oxalic acid
CID 2923057

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid?
The IUPAC name of 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid (CID 54582119) is 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid.
What is the SMILES notation for 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid?
The canonical SMILES for 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid is O=C(CC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid?
The InChIKey is ANAOSNOXIZDULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.C2H2O4/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21;3-1(4)2(5)6/h3-8,11-14,22H,1-2,9-10,15-19H2;(H,3,4)(H,5,6).
What are the key properties of 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid?
2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid has a molecular weight of 441.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid is sourced from PubChem (CID 54582119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).