4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride

C17H26ClN5O4 — CID 119495701

IUPAC4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCC(C)N)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H25N5O4.ClH/c1-12(18)5-6-19-17(24)14-3-4-15(16(11-14)22(25)26)21-9-7-20(8-10-21)13(2)23;/h3-4,11-12H,5-10,18H2,1-2H3,(H,19,24);1H
InChIKeyZZTYAUWJNUNSMV-UHFFFAOYSA-N
MW399.88 g/mol
LogP1.15
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride

4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride (PubChem CID 119495701) has the molecular formula C17H26ClN5O4 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
PubChem CID119495701
Molecular FormulaC17H26ClN5O4
Molecular Weight399.88 g/mol
Exact Mass399.17
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCC(C)N)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H25N5O4.ClH/c1-12(18)5-6-19-17(24)14-3-4-15(16(11-14)22(25)26)21-9-7-20(8-10-21)13(2)23;/h3-4,11-12H,5-10,18H2,1-2H3,(H,19,24);1H
InChIKeyZZTYAUWJNUNSMV-UHFFFAOYSA-N
XLogP1.15
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
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CID 55638705
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4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide
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4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride (CID 119495701) is 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride is CC(=O)N1CCN(c2ccc(C(=O)NCCC(C)N)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride?
The InChIKey is ZZTYAUWJNUNSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4.ClH/c1-12(18)5-6-19-17(24)14-3-4-15(16(11-14)22(25)26)21-9-7-20(8-10-21)13(2)23;/h3-4,11-12H,5-10,18H2,1-2H3,(H,19,24);1H.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride?
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119495701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).