4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide

C23H25N7O4 — CID 55867330

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cccc(Cn4cncn4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H25N7O4/c1-17(31)27-7-9-28(10-8-27)21-6-5-20(12-22(21)30(33)34)23(32)25-13-18-3-2-4-19(11-18)14-29-16-24-15-26-29/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,25,32)
InChIKeyADLMSXGULXAVEF-UHFFFAOYSA-N
MW463.50 g/mol
LogP1.83
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 55867330) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID55867330
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cccc(Cn4cncn4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H25N7O4/c1-17(31)27-7-9-28(10-8-27)21-6-5-20(12-22(21)30(33)34)23(32)25-13-18-3-2-4-19(11-18)14-29-16-24-15-26-29/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,25,32)
InChIKeyADLMSXGULXAVEF-UHFFFAOYSA-N
XLogP1.83
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 55688323
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
CID 42008152
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide (CID 55867330) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide is CC(=O)N1CCN(c2ccc(C(=O)NCc3cccc(Cn4cncn4)c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is ADLMSXGULXAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-17(31)27-7-9-28(10-8-27)21-6-5-20(12-22(21)30(33)34)23(32)25-13-18-3-2-4-19(11-18)14-29-16-24-15-26-29/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,25,32).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 463.50 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55867330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).