4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide

C15H21N5O4 — CID 60502670

IUPAC4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
SMILESCC(=O)N1CCN(CCNc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N5O4/c1-11(21)19-8-6-18(7-9-19)5-4-17-13-3-2-12(15(16)22)10-14(13)20(23)24/h2-3,10,17H,4-9H2,1H3,(H2,16,22)
InChIKeyOFHSLXCALXEESL-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.27
Rot. Bonds6

About 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide

4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide (PubChem CID 60502670) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
PubChem CID60502670
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
SMILESCC(=O)N1CCN(CCNc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N5O4/c1-11(21)19-8-6-18(7-9-19)5-4-17-13-3-2-12(15(16)22)10-14(13)20(23)24/h2-3,10,17H,4-9H2,1H3,(H2,16,22)
InChIKeyOFHSLXCALXEESL-UHFFFAOYSA-N
XLogP0.27
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.27
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

4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
1-[4-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60502760
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide?
The IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide (CID 60502670) is 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide is CC(=O)N1CCN(CCNc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide?
The InChIKey is OFHSLXCALXEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-11(21)19-8-6-18(7-9-19)5-4-17-13-3-2-12(15(16)22)10-14(13)20(23)24/h2-3,10,17H,4-9H2,1H3,(H2,16,22).
What are the key properties of 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide?
4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide has a molecular weight of 335.36 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide is sourced from PubChem (CID 60502670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).