3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride

C27H30Cl2N2O4 — CID 18362769

IUPAC3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride
SMILESCOc1ccc(Oc2ccc(C(=O)CCN3CCN(C(=O)c4ccccc4)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C27H28N2O4.2ClH/c1-32-23-11-13-25(14-12-23)33-24-9-7-21(8-10-24)26(30)15-16-28-17-19-29(20-18-28)27(31)22-5-3-2-4-6-22;;/h2-14H,15-20H2,1H3;2*1H
InChIKeyOFQJWDZAMZVFJQ-UHFFFAOYSA-N
MW517.45 g/mol
LogP5.36
Rot. Bonds8

About 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride

3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride (PubChem CID 18362769) has the molecular formula C27H30Cl2N2O4 and a molecular weight of 517.45 g/mol. Its IUPAC name is 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride
PubChem CID18362769
Molecular FormulaC27H30Cl2N2O4
Molecular Weight517.45 g/mol
Exact Mass516.16
IUPAC Name3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride
SMILESCOc1ccc(Oc2ccc(C(=O)CCN3CCN(C(=O)c4ccccc4)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C27H28N2O4.2ClH/c1-32-23-11-13-25(14-12-23)33-24-9-7-21(8-10-24)26(30)15-16-28-17-19-29(20-18-28)27(31)22-5-3-2-4-6-22;;/h2-14H,15-20H2,1H3;2*1H
InChIKeyOFQJWDZAMZVFJQ-UHFFFAOYSA-N
XLogP5.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-(4-phenoxyphenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 15870243
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060
ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride
CID 53350490
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 118909812
6-[4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one;hydrate;hydrochloride
CID 13369823
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;hydrochloride
CID 24761516
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride (CID 18362769) is 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride is COc1ccc(Oc2ccc(C(=O)CCN3CCN(C(=O)c4ccccc4)CC3)cc2)cc1.Cl.Cl.
What is the InChIKey of 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride?
The InChIKey is OFQJWDZAMZVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4.2ClH/c1-32-23-11-13-25(14-12-23)33-24-9-7-21(8-10-24)26(30)15-16-28-17-19-29(20-18-28)27(31)22-5-3-2-4-6-22;;/h2-14H,15-20H2,1H3;2*1H.
What are the key properties of 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride?
3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride has a molecular weight of 517.45 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride is sourced from PubChem (CID 18362769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).