azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride

C23H30ClN3O — CID 154909425

IUPACazepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2cccc(N3CCNCC3)c2)cc1)N1CCCCCC1
InChIInChI=1S/C23H29N3O.ClH/c27-23(26-14-3-1-2-4-15-26)20-10-8-19(9-11-20)21-6-5-7-22(18-21)25-16-12-24-13-17-25;/h5-11,18,24H,1-4,12-17H2;1H
InChIKeyUYXRONMIAUDMPZ-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.20
Rot. Bonds3

About azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride

azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride (PubChem CID 154909425) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Nameazepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride
PubChem CID154909425
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Nameazepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2cccc(N3CCNCC3)c2)cc1)N1CCCCCC1
InChIInChI=1S/C23H29N3O.ClH/c27-23(26-14-3-1-2-4-15-26)20-10-8-19(9-11-20)21-6-5-7-22(18-21)25-16-12-24-13-17-25;/h5-11,18,24H,1-4,12-17H2;1H
InChIKeyUYXRONMIAUDMPZ-UHFFFAOYSA-N
XLogP4.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
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[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
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4-(3-piperazin-1-ylphenyl)-N-(2-pyrazol-1-ylethyl)benzamide;hydrochloride
CID 154909185
piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
[4-[3-(1,2-oxazol-3-yl)phenyl]phenyl]-piperazin-1-ylmethanone
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1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
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CID 119065535

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride?
The IUPAC name of azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride (CID 154909425) is azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride?
The canonical SMILES for azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride is Cl.O=C(c1ccc(-c2cccc(N3CCNCC3)c2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride?
The InChIKey is UYXRONMIAUDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.ClH/c27-23(26-14-3-1-2-4-15-26)20-10-8-19(9-11-20)21-6-5-7-22(18-21)25-16-12-24-13-17-25;/h5-11,18,24H,1-4,12-17H2;1H.
What are the key properties of azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride?
azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride has a molecular weight of 399.97 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 154909425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).