1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

C22H30Cl3N3O — CID 119874454

IUPAC1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C22H28ClN3O.2ClH/c1-24-13-7-12-21(27)25-14-16-26(17-15-25)22(18-8-3-2-4-9-18)19-10-5-6-11-20(19)23;;/h2-6,8-11,22,24H,7,12-17H2,1H3;2*1H
InChIKeyGAQAQVKKFOMRDQ-UHFFFAOYSA-N
MW458.86 g/mol
LogP4.42
Rot. Bonds7

About 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (PubChem CID 119874454) has the molecular formula C22H30Cl3N3O and a molecular weight of 458.86 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
PubChem CID119874454
Molecular FormulaC22H30Cl3N3O
Molecular Weight458.86 g/mol
Exact Mass457.15
IUPAC Name1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C22H28ClN3O.2ClH/c1-24-13-7-12-21(27)25-14-16-26(17-15-25)22(18-8-3-2-4-9-18)19-10-5-6-11-20(19)23;;/h2-6,8-11,22,24H,7,12-17H2,1H3;2*1H
InChIKeyGAQAQVKKFOMRDQ-UHFFFAOYSA-N
XLogP4.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119894437
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119879983
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
4-[4-[(R)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoic acid
CID 124564536
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
1-[4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 44516665
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119720775
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119754849
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (CID 119874454) is 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The InChIKey is GAQAQVKKFOMRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O.2ClH/c1-24-13-7-12-21(27)25-14-16-26(17-15-25)22(18-8-3-2-4-9-18)19-10-5-6-11-20(19)23;;/h2-6,8-11,22,24H,7,12-17H2,1H3;2*1H.
What are the key properties of 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride has a molecular weight of 458.86 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is sourced from PubChem (CID 119874454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).