1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione

C32H44N2O4 — CID 21486308

IUPAC1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1OCCN1CCCCCCC1)c1ccccc1OCCN1CCCCCCC1
InChIInChI=1S/C32H44N2O4/c35-31(27-15-7-9-17-29(27)37-25-23-33-19-11-3-1-4-12-20-33)32(36)28-16-8-10-18-30(28)38-26-24-34-21-13-5-2-6-14-22-34/h7-10,15-18H,1-6,11-14,19-26H2
InChIKeyAJVUZTHIOLIKTF-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.04
Rot. Bonds11

About 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione

1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione (PubChem CID 21486308) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
PubChem CID21486308
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1OCCN1CCCCCCC1)c1ccccc1OCCN1CCCCCCC1
InChIInChI=1S/C32H44N2O4/c35-31(27-15-7-9-17-29(27)37-25-23-33-19-11-3-1-4-12-20-33)32(36)28-16-8-10-18-30(28)38-26-24-34-21-13-5-2-6-14-22-34/h7-10,15-18H,1-6,11-14,19-26H2
InChIKeyAJVUZTHIOLIKTF-UHFFFAOYSA-N
XLogP6.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
1-(2-ethoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 58514237
N-(4-hydroxyphenyl)-N-phenyl-2-(2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 67281401
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione (CID 21486308) is 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione is O=C(C(=O)c1ccccc1OCCN1CCCCCCC1)c1ccccc1OCCN1CCCCCCC1.
What is the InChIKey of 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione?
The InChIKey is AJVUZTHIOLIKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c35-31(27-15-7-9-17-29(27)37-25-23-33-19-11-3-1-4-12-20-33)32(36)28-16-8-10-18-30(28)38-26-24-34-21-13-5-2-6-14-22-34/h7-10,15-18H,1-6,11-14,19-26H2.
What are the key properties of 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione?
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione has a molecular weight of 520.71 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione is sourced from PubChem (CID 21486308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).