7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride

C17H28Cl2N4O3 — CID 119858319

IUPAC7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
SMILESCl.Cl.NCCCCCCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O3.2ClH/c18-9-4-2-1-3-8-17(22)20-12-10-19(11-13-20)15-6-5-7-16(14-15)21(23)24;;/h5-7,14H,1-4,8-13,18H2;2*1H
InChIKeyWOQAOFVOSFPZNK-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.00
Rot. Bonds8

About 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride

7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride (PubChem CID 119858319) has the molecular formula C17H28Cl2N4O3 and a molecular weight of 407.34 g/mol. Its IUPAC name is 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride.

Molecular Properties

Compound Name7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
PubChem CID119858319
Molecular FormulaC17H28Cl2N4O3
Molecular Weight407.34 g/mol
Exact Mass406.15
IUPAC Name7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
SMILESCl.Cl.NCCCCCCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O3.2ClH/c18-9-4-2-1-3-8-17(22)20-12-10-19(11-13-20)15-6-5-7-16(14-15)21(23)24;;/h5-7,14H,1-4,8-13,18H2;2*1H
InChIKeyWOQAOFVOSFPZNK-UHFFFAOYSA-N
XLogP3.00
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
(1-aminocyclopentyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119858355
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742672
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
2-methyl-N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]cyclopropane-1-carboxamide
CID 47041980
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119858368
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119858335
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 94179180
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride?
The IUPAC name of 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride (CID 119858319) is 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride.
What is the SMILES notation for 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride?
The canonical SMILES for 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride is Cl.Cl.NCCCCCCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride?
The InChIKey is WOQAOFVOSFPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.2ClH/c18-9-4-2-1-3-8-17(22)20-12-10-19(11-13-20)15-6-5-7-16(14-15)21(23)24;;/h5-7,14H,1-4,8-13,18H2;2*1H.
What are the key properties of 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride?
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride has a molecular weight of 407.34 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride is sourced from PubChem (CID 119858319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).