(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride

C19H25Cl2N3O — CID 171689425

IUPAC(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
SMILESCl.Cl.N[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C19H23N3O.2ClH/c20-18(17-9-5-2-6-10-17)19(23)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16;;/h1-10,18H,11-15,20H2;2*1H/t18-;;/m0../s1
InChIKeyCRTXEMKYNZJFRV-NTEVMMBTSA-N
MW382.33 g/mol
LogP2.87
Rot. Bonds4

About (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride (PubChem CID 171689425) has the molecular formula C19H25Cl2N3O and a molecular weight of 382.33 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
PubChem CID171689425
Molecular FormulaC19H25Cl2N3O
Molecular Weight382.33 g/mol
Exact Mass381.14
IUPAC Name(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
SMILESCl.Cl.N[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C19H23N3O.2ClH/c20-18(17-9-5-2-6-10-17)19(23)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16;;/h1-10,18H,11-15,20H2;2*1H/t18-;;/m0../s1
InChIKeyCRTXEMKYNZJFRV-NTEVMMBTSA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-amino-2-phenyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 61174513
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
1-(4-benzylpiperazin-1-yl)-2-cyclopropyl-2-phenylethanone
CID 110411985
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
2-amino-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-phenylethanone
CID 119878564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride (CID 171689425) is (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride is Cl.Cl.N[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride?
The InChIKey is CRTXEMKYNZJFRV-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H23N3O.2ClH/c20-18(17-9-5-2-6-10-17)19(23)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16;;/h1-10,18H,11-15,20H2;2*1H/t18-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride?
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride has a molecular weight of 382.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride is sourced from PubChem (CID 171689425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).