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

C19H31Cl3N4O — CID 120982893

IUPAC3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCC(=O)N2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C19H29ClN4O.2ClH/c1-16(17-2-4-18(20)5-3-17)23-14-12-22(13-15-23)9-6-19(25)24-10-7-21-8-11-24;;/h2-5,16,21H,6-15H2,1H3;2*1H
InChIKeyLMMMTXZUZGSLAK-UHFFFAOYSA-N
MW437.84 g/mol
LogP2.68
Rot. Bonds5

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

3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120982893) has the molecular formula C19H31Cl3N4O and a molecular weight of 437.84 g/mol. Its IUPAC name is 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
PubChem CID120982893
Molecular FormulaC19H31Cl3N4O
Molecular Weight437.84 g/mol
Exact Mass436.16
IUPAC Name3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCC(=O)N2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C19H29ClN4O.2ClH/c1-16(17-2-4-18(20)5-3-17)23-14-12-22(13-15-23)9-6-19(25)24-10-7-21-8-11-24;;/h2-5,16,21H,6-15H2,1H3;2*1H
InChIKeyLMMMTXZUZGSLAK-UHFFFAOYSA-N
XLogP2.68
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65055428
3-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982661
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119894437
7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
CID 119894426
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704753
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
1-[1-(4-chlorophenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 71991602
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286
3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982027
3-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982891
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (CID 120982893) is 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is CC(c1ccc(Cl)cc1)N1CCN(CCC(=O)N2CCNCC2)CC1.Cl.Cl.
What is the InChIKey of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is LMMMTXZUZGSLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O.2ClH/c1-16(17-2-4-18(20)5-3-17)23-14-12-22(13-15-23)9-6-19(25)24-10-7-21-8-11-24;;/h2-5,16,21H,6-15H2,1H3;2*1H.
What are the key properties of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 437.84 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120982893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).