4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

C26H34N6O4 — CID 55638705

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H34N6O4/c1-21(33)29-16-18-31(19-17-29)24-9-8-22(20-25(24)32(35)36)26(34)27-10-5-11-28-12-14-30(15-13-28)23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19H2,1H3,(H,27,34)
InChIKeyGJVLABNNIVVNHM-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.21
Rot. Bonds8

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 55638705) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID55638705
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H34N6O4/c1-21(33)29-16-18-31(19-17-29)24-9-8-22(20-25(24)32(35)36)26(34)27-10-5-11-28-12-14-30(15-13-28)23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19H2,1H3,(H,27,34)
InChIKeyGJVLABNNIVVNHM-UHFFFAOYSA-N
XLogP2.21
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 71719591
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide
CID 55461787
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 55638705) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is CC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is GJVLABNNIVVNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-21(33)29-16-18-31(19-17-29)24-9-8-22(20-25(24)32(35)36)26(34)27-10-5-11-28-12-14-30(15-13-28)23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19H2,1H3,(H,27,34).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 55638705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).