(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione

C37H54N2O4 — CID 97292404

IUPAC(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
SMILESCCCOc1ccc(C(=O)[C@@H](C[C@@H](CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1
InChIInChI=1S/C37H54N2O4/c1-3-25-42-34-17-13-30(14-18-34)36(40)32(28-38-21-9-5-6-10-22-38)27-33(29-39-23-11-7-8-12-24-39)37(41)31-15-19-35(20-16-31)43-26-4-2/h13-20,32-33H,3-12,21-29H2,1-2H3/t32-,33-/m0/s1
InChIKeyFKQODEXMCHSCOS-LQJZCPKCSA-N
MW590.85 g/mol
LogP7.70
Rot. Bonds16

About (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione

(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione (PubChem CID 97292404) has the molecular formula C37H54N2O4 and a molecular weight of 590.85 g/mol. Its IUPAC name is (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione.

Molecular Properties

Compound Name(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
PubChem CID97292404
Molecular FormulaC37H54N2O4
Molecular Weight590.85 g/mol
Exact Mass590.41
IUPAC Name(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
SMILESCCCOc1ccc(C(=O)[C@@H](C[C@@H](CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1
InChIInChI=1S/C37H54N2O4/c1-3-25-42-34-17-13-30(14-18-34)36(40)32(28-38-21-9-5-6-10-22-38)27-33(29-39-23-11-7-8-12-24-39)37(41)31-15-19-35(20-16-31)43-26-4-2/h13-20,32-33H,3-12,21-29H2,1-2H3/t32-,33-/m0/s1
InChIKeyFKQODEXMCHSCOS-LQJZCPKCSA-N
XLogP7.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
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-(azepan-1-yl)-1-(4-propoxyphenyl)ethanamine
CID 16785820
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-(4-hexoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82263314
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione?
The IUPAC name of (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione (CID 97292404) is (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione.
What is the SMILES notation for (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione?
The canonical SMILES for (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione is CCCOc1ccc(C(=O)[C@@H](C[C@@H](CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1.
What is the InChIKey of (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione?
The InChIKey is FKQODEXMCHSCOS-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H54N2O4/c1-3-25-42-34-17-13-30(14-18-34)36(40)32(28-38-21-9-5-6-10-22-38)27-33(29-39-23-11-7-8-12-24-39)37(41)31-15-19-35(20-16-31)43-26-4-2/h13-20,32-33H,3-12,21-29H2,1-2H3/t32-,33-/m0/s1.
What are the key properties of (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione?
(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione has a molecular weight of 590.85 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione is sourced from PubChem (CID 97292404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).