3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C21H29Cl2N3O — CID 119952742

IUPAC3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)CC(N)c3ccccc3)CC2)c1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-17-6-5-7-18(14-17)16-23-10-12-24(13-11-23)21(25)15-20(22)19-8-3-2-4-9-19;;/h2-9,14,20H,10-13,15-16,22H2,1H3;2*1H
InChIKeyMOAADTFVWTVSQY-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.57
Rot. Bonds5

About 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119952742) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119952742
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)CC(N)c3ccccc3)CC2)c1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-17-6-5-7-18(14-17)16-23-10-12-24(13-11-23)21(25)15-20(22)19-8-3-2-4-9-19;;/h2-9,14,20H,10-13,15-16,22H2,1H3;2*1H
InChIKeyMOAADTFVWTVSQY-UHFFFAOYSA-N
XLogP3.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105903
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119952779
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119952990
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 119952764

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119952742) is 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cc1cccc(CN2CCN(C(=O)CC(N)c3ccccc3)CC2)c1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is MOAADTFVWTVSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c1-17-6-5-7-18(14-17)16-23-10-12-24(13-11-23)21(25)15-20(22)19-8-3-2-4-9-19;;/h2-9,14,20H,10-13,15-16,22H2,1H3;2*1H.
What are the key properties of 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119952742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).