2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride

C33H48Cl2N2O4 — CID 3064490

IUPAC2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
SMILESCOc1ccc(C(=O)C(CC(CN2CCCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C33H46N2O4.2ClH/c1-38-30-15-11-26(12-16-30)32(36)28(24-34-19-7-3-4-8-20-34)23-29(25-35-21-9-5-6-10-22-35)33(37)27-13-17-31(39-2)18-14-27;;/h11-18,28-29H,3-10,19-25H2,1-2H3;2*1H
InChIKeyHRBHZNQAYJPLLV-UHFFFAOYSA-N
MW607.66 g/mol
LogP6.99
Rot. Bonds12

About 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride

2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride (PubChem CID 3064490) has the molecular formula C33H48Cl2N2O4 and a molecular weight of 607.66 g/mol. Its IUPAC name is 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride.

Molecular Properties

Compound Name2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
PubChem CID3064490
Molecular FormulaC33H48Cl2N2O4
Molecular Weight607.66 g/mol
Exact Mass606.30
IUPAC Name2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
SMILESCOc1ccc(C(=O)C(CC(CN2CCCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C33H46N2O4.2ClH/c1-38-30-15-11-26(12-16-30)32(36)28(24-34-19-7-3-4-8-20-34)23-29(25-35-21-9-5-6-10-22-35)33(37)27-13-17-31(39-2)18-14-27;;/h11-18,28-29H,3-10,19-25H2,1-2H3;2*1H
InChIKeyHRBHZNQAYJPLLV-UHFFFAOYSA-N
XLogP6.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride with MolForge

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Related Compounds

(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
CID 97292404
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
CID 3078329
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 3078330
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
CID 22467076
1-(4-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 43227136
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207
1-(4-methoxyphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-one
CID 63207477
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride?
The IUPAC name of 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride (CID 3064490) is 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride.
What is the SMILES notation for 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride?
The canonical SMILES for 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride is COc1ccc(C(=O)C(CC(CN2CCCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCCC2)cc1.Cl.Cl.
What is the InChIKey of 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride?
The InChIKey is HRBHZNQAYJPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4.2ClH/c1-38-30-15-11-26(12-16-30)32(36)28(24-34-19-7-3-4-8-20-34)23-29(25-35-21-9-5-6-10-22-35)33(37)27-13-17-31(39-2)18-14-27;;/h11-18,28-29H,3-10,19-25H2,1-2H3;2*1H.
What are the key properties of 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride?
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride has a molecular weight of 607.66 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride is sourced from PubChem (CID 3064490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).