2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione

C40H60N2O4 — CID 3078330

IUPAC2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
SMILESCCCOc1ccc(C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1
InChIInChI=1S/C40H60N2O4/c1-3-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-5-6-12-26-41)15-9-10-16-36(32-42-27-13-7-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-4-2/h17-24,35-36H,3-16,25-32H2,1-2H3
InChIKeyHTALCJICAPPBCH-UHFFFAOYSA-N
MW632.93 g/mol
LogP8.87
Rot. Bonds19

About 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione

2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione (PubChem CID 3078330) has the molecular formula C40H60N2O4 and a molecular weight of 632.93 g/mol. Its IUPAC name is 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione.

Molecular Properties

Compound Name2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
PubChem CID3078330
Molecular FormulaC40H60N2O4
Molecular Weight632.93 g/mol
Exact Mass632.46
IUPAC Name2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
SMILESCCCOc1ccc(C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1
InChIInChI=1S/C40H60N2O4/c1-3-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-5-6-12-26-41)15-9-10-16-36(32-42-27-13-7-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-4-2/h17-24,35-36H,3-16,25-32H2,1-2H3
InChIKeyHTALCJICAPPBCH-UHFFFAOYSA-N
XLogP8.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
CID 3078329
(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
CID 97292404
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
2-phenyl-1-(4-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 4209385
1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
2-(azepan-1-yl)-1-(4-propoxyphenyl)ethanamine
CID 16785820
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
1-(4-hexoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82263314

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
The IUPAC name of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione (CID 3078330) is 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione.
What is the SMILES notation for 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
The canonical SMILES for 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione is CCCOc1ccc(C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1.
What is the InChIKey of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
The InChIKey is HTALCJICAPPBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O4/c1-3-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-5-6-12-26-41)15-9-10-16-36(32-42-27-13-7-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-4-2/h17-24,35-36H,3-16,25-32H2,1-2H3.
What are the key properties of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione has a molecular weight of 632.93 g/mol, XLogP of 8.87, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione is sourced from PubChem (CID 3078330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).