oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane

C19H29NO5 — CID 70692614

IUPACoxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(CCCOCCN2CCCCCC2)cc1
InChIInChI=1S/C17H27NO.C2H2O4/c1-2-7-13-18(12-6-1)14-16-19-15-8-11-17-9-4-3-5-10-17;3-1(4)2(5)6/h3-5,9-10H,1-2,6-8,11-16H2;(H,3,4)(H,5,6)
InChIKeyGWIICUMEKWKMFM-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.67
Rot. Bonds7

About oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane

oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane (PubChem CID 70692614) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane
PubChem CID70692614
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nameoxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(CCCOCCN2CCCCCC2)cc1
InChIInChI=1S/C17H27NO.C2H2O4/c1-2-7-13-18(12-6-1)14-16-19-15-8-11-17-9-4-3-5-10-17;3-1(4)2(5)6/h3-5,9-10H,1-2,6-8,11-16H2;(H,3,4)(H,5,6)
InChIKeyGWIICUMEKWKMFM-UHFFFAOYSA-N
XLogP2.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid
CID 54585984
Oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
CID 54586953
N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid
CID 70684164
N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid
CID 70684166
N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid
CID 70688414
N-methyl-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propan-1-amine;oxalic acid
CID 70688416
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid
CID 70696701
2-(Azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
CID 54582119
Oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine
CID 70682048
oxalic acid;1-[2-[(E)-3-phenylprop-2-enoxy]ethyl]piperidine
CID 70682050
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane?
The IUPAC name of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane (CID 70692614) is oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane.
What is the SMILES notation for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane?
The canonical SMILES for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane is O=C(O)C(=O)O.c1ccc(CCCOCCN2CCCCCC2)cc1.
What is the InChIKey of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane?
The InChIKey is GWIICUMEKWKMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C2H2O4/c1-2-7-13-18(12-6-1)14-16-19-15-8-11-17-9-4-3-5-10-17;3-1(4)2(5)6/h3-5,9-10H,1-2,6-8,11-16H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane?
oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane has a molecular weight of 351.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane is sourced from PubChem (CID 70692614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).