3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride

C24H38Cl2N2O2 — CID 52997576

IUPAC3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCCCCC1)c1ccc(C(=O)CCN2CCCCCC2)cc1
InChIInChI=1S/C24H36N2O2.2ClH/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26;;/h9-12H,1-8,13-20H2;2*1H
InChIKeyLVIFPSUJJKYMGL-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.43
Rot. Bonds8

About 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride

3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride (PubChem CID 52997576) has the molecular formula C24H38Cl2N2O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
PubChem CID52997576
Molecular FormulaC24H38Cl2N2O2
Molecular Weight457.49 g/mol
Exact Mass456.23
IUPAC Name3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCCCCC1)c1ccc(C(=O)CCN2CCCCCC2)cc1
InChIInChI=1S/C24H36N2O2.2ClH/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26;;/h9-12H,1-8,13-20H2;2*1H
InChIKeyLVIFPSUJJKYMGL-UHFFFAOYSA-N
XLogP5.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride (CID 52997576) is 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCCCCC1)c1ccc(C(=O)CCN2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride?
The InChIKey is LVIFPSUJJKYMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2.2ClH/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26;;/h9-12H,1-8,13-20H2;2*1H.
What are the key properties of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride?
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride has a molecular weight of 457.49 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride is sourced from PubChem (CID 52997576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).