(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione

C35H50N2O4 — CID 97292408

IUPAC(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
SMILESCCOc1ccc(C(=O)[C@H](C[C@H](CN2CCCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCCC2)cc1
InChIInChI=1S/C35H50N2O4/c1-3-40-32-17-13-28(14-18-32)34(38)30(26-36-21-9-5-6-10-22-36)25-31(27-37-23-11-7-8-12-24-37)35(39)29-15-19-33(20-16-29)41-4-2/h13-20,30-31H,3-12,21-27H2,1-2H3/t30-,31-/m1/s1
InChIKeyCHGIQXRICGGUOO-FIRIVFDPSA-N
MW562.80 g/mol
LogP6.92
Rot. Bonds14

About (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione

(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione (PubChem CID 97292408) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione.

Molecular Properties

Compound Name(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
PubChem CID97292408
Molecular FormulaC35H50N2O4
Molecular Weight562.80 g/mol
Exact Mass562.38
IUPAC Name(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
SMILESCCOc1ccc(C(=O)[C@H](C[C@H](CN2CCCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCCC2)cc1
InChIInChI=1S/C35H50N2O4/c1-3-40-32-17-13-28(14-18-32)34(38)30(26-36-21-9-5-6-10-22-36)25-31(27-37-23-11-7-8-12-24-37)35(39)29-15-19-33(20-16-29)41-4-2/h13-20,30-31H,3-12,21-27H2,1-2H3/t30-,31-/m1/s1
InChIKeyCHGIQXRICGGUOO-FIRIVFDPSA-N
XLogP6.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione with MolForge

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Related Compounds

(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
CID 97292404
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 3078330
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
CID 3078329
1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207
4-ethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237098
(4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium
CID 102464332
2-(azepan-1-yl)-1-(4-ethoxyphenyl)ethanamine
CID 16643631
1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
CID 82037445
1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 5024671
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
CID 22467076
1-(4-ethoxyphenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79060041

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione?
The IUPAC name of (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione (CID 97292408) is (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione.
What is the SMILES notation for (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione?
The canonical SMILES for (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione is CCOc1ccc(C(=O)[C@H](C[C@H](CN2CCCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCCC2)cc1.
What is the InChIKey of (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione?
The InChIKey is CHGIQXRICGGUOO-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-3-40-32-17-13-28(14-18-32)34(38)30(26-36-21-9-5-6-10-22-36)25-31(27-37-23-11-7-8-12-24-37)35(39)29-15-19-33(20-16-29)41-4-2/h13-20,30-31H,3-12,21-27H2,1-2H3/t30-,31-/m1/s1.
What are the key properties of (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione?
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione has a molecular weight of 562.80 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione is sourced from PubChem (CID 97292408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).