3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride

C18H29Cl3N4O — CID 120982286

IUPAC3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2cccc(Cl)c2)CC1)N1CCNCC1
InChIInChI=1S/C18H27ClN4O.2ClH/c19-17-3-1-2-16(14-17)15-22-12-10-21(11-13-22)7-4-18(24)23-8-5-20-6-9-23;;/h1-3,14,20H,4-13,15H2;2*1H
InChIKeyYJNLJXXXDDGXHT-UHFFFAOYSA-N
MW423.82 g/mol
LogP2.12
Rot. Bonds5

About 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride

3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120982286) has the molecular formula C18H29Cl3N4O and a molecular weight of 423.82 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
PubChem CID120982286
Molecular FormulaC18H29Cl3N4O
Molecular Weight423.82 g/mol
Exact Mass422.14
IUPAC Name3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2cccc(Cl)c2)CC1)N1CCNCC1
InChIInChI=1S/C18H27ClN4O.2ClH/c19-17-3-1-2-16(14-17)15-22-12-10-21(11-13-22)7-4-18(24)23-8-5-20-6-9-23;;/h1-3,14,20H,4-13,15H2;2*1H
InChIKeyYJNLJXXXDDGXHT-UHFFFAOYSA-N
XLogP2.12
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
3-[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982000
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 19558445
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119832674
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78792801
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119832684
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (CID 120982286) is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCN(Cc2cccc(Cl)c2)CC1)N1CCNCC1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is YJNLJXXXDDGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O.2ClH/c19-17-3-1-2-16(14-17)15-22-12-10-21(11-13-22)7-4-18(24)23-8-5-20-6-9-23;;/h1-3,14,20H,4-13,15H2;2*1H.
What are the key properties of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 423.82 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120982286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).