4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

C19H21N5O4 — CID 51192594

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cccnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N5O4/c1-14(25)22-7-9-23(10-8-22)17-5-4-16(11-18(17)24(27)28)19(26)21-13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,26)
InChIKeyHVIFBAGMICRFOZ-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.59
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 51192594) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID51192594
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cccnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N5O4/c1-14(25)22-7-9-23(10-8-22)17-5-4-16(11-18(17)24(27)28)19(26)21-13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,26)
InChIKeyHVIFBAGMICRFOZ-UHFFFAOYSA-N
XLogP1.59
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
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-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 2996088
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867330
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 55688323
4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
CID 42008152
2-(4-acetylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109254754
5-(4-acetylpiperazine-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109104768
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 51192594) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is CC(=O)N1CCN(c2ccc(C(=O)NCc3cccnc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is HVIFBAGMICRFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-14(25)22-7-9-23(10-8-22)17-5-4-16(11-18(17)24(27)28)19(26)21-13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,26).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 383.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 51192594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).