(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride

C16H26Cl2N4O3 — CID 119858407

IUPAC(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl
InChIInChI=1S/C16H24N4O3.2ClH/c1-12(2)10-15(17)16(21)19-8-6-18(7-9-19)13-4-3-5-14(11-13)20(22)23;;/h3-5,11-12,15H,6-10,17H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyIQCIOPOESMFLLW-CKUXDGONSA-N
MW393.32 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride

(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 119858407) has the molecular formula C16H26Cl2N4O3 and a molecular weight of 393.32 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
PubChem CID119858407
Molecular FormulaC16H26Cl2N4O3
Molecular Weight393.32 g/mol
Exact Mass392.14
IUPAC Name(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl
InChIInChI=1S/C16H24N4O3.2ClH/c1-12(2)10-15(17)16(21)19-8-6-18(7-9-19)13-4-3-5-14(11-13)20(22)23;;/h3-5,11-12,15H,6-10,17H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyIQCIOPOESMFLLW-CKUXDGONSA-N
XLogP2.46
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119858335
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120669832
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride (CID 119858407) is (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is IQCIOPOESMFLLW-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24N4O3.2ClH/c1-12(2)10-15(17)16(21)19-8-6-18(7-9-19)13-4-3-5-14(11-13)20(22)23;;/h3-5,11-12,15H,6-10,17H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 393.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 119858407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).