(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one

C14H19N3O3 — CID 894794

IUPAC(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(C)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-11(12-3-5-13(6-4-12)17(19)20)14(18)16-9-7-15(2)8-10-16/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyAZVGXKXMYKNCQJ-NSHDSACASA-N
MW277.32 g/mol
LogP1.47
Rot. Bonds3

About (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one

(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one (PubChem CID 894794) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
PubChem CID894794
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(C)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-11(12-3-5-13(6-4-12)17(19)20)14(18)16-9-7-15(2)8-10-16/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyAZVGXKXMYKNCQJ-NSHDSACASA-N
XLogP1.47
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 162683126
tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate
CID 155047059
N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide
CID 154618122
4-nitro-N-[4-(1-oxo-1-piperazin-1-ylpropan-2-yl)phenyl]benzamide
CID 23875488
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
1-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpropan-1-one
CID 18715054
2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine
CID 82042594
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one?
The IUPAC name of (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one (CID 894794) is (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one is C[C@H](C(=O)N1CCN(C)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one?
The InChIKey is AZVGXKXMYKNCQJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(12-3-5-13(6-4-12)17(19)20)14(18)16-9-7-15(2)8-10-16/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one?
(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one has a molecular weight of 277.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 894794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).