(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C17H29Cl2N3O — CID 119831562

IUPAC(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCC(C)CN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-14(2)13-19-8-10-20(11-9-19)17(21)16(18)12-15-6-4-3-5-7-15;;/h3-7,14,16H,8-13,18H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeySLUNMDDRVOTTAZ-SQKCAUCHSA-N
MW362.35 g/mol
LogP2.20
Rot. Bonds5

About (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119831562) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119831562
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCC(C)CN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-14(2)13-19-8-10-20(11-9-19)17(21)16(18)12-15-6-4-3-5-7-15;;/h3-7,14,16H,8-13,18H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeySLUNMDDRVOTTAZ-SQKCAUCHSA-N
XLogP2.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843968
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
2-[4-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843978
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899884
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
2-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119843113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119831562) is (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is CC(C)CN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is SLUNMDDRVOTTAZ-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-14(2)13-19-8-10-20(11-9-19)17(21)16(18)12-15-6-4-3-5-7-15;;/h3-7,14,16H,8-13,18H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.20, 5 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-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119831562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).