(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one

C14H21N3O — CID 2087046

IUPAC(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
SMILESCN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O/c1-16-7-9-17(10-8-16)14(18)13(15)11-12-5-3-2-4-6-12/h2-6,13H,7-11,15H2,1H3/t13-/m0/s1
InChIKeyRWTLIEHGUJVESA-ZDUSSCGKSA-N
MW247.34 g/mol
LogP0.33
Rot. Bonds3

About (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one

(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one (PubChem CID 2087046) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
PubChem CID2087046
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
SMILESCN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O/c1-16-7-9-17(10-8-16)14(18)13(15)11-12-5-3-2-4-6-12/h2-6,13H,7-11,15H2,1H3/t13-/m0/s1
InChIKeyRWTLIEHGUJVESA-ZDUSSCGKSA-N
XLogP0.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
4-(2-amino-3-phenylpropanoyl)-N-benzylpiperazine-1-carboxamide
CID 4040755
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 69185144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one (CID 2087046) is (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one is CN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one?
The InChIKey is RWTLIEHGUJVESA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16-7-9-17(10-8-16)14(18)13(15)11-12-5-3-2-4-6-12/h2-6,13H,7-11,15H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one?
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 0.33, 3 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-methylpiperazin-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 2087046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).