3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide

C24H25N5O3 — CID 142948725

IUPAC3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide
SMILESNNC(=O)c1ccc([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H25N5O3/c25-26-24(30)20-11-12-21(29(31)32)22(17-20)27-13-15-28(16-14-27)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16,25H2,(H,26,30)
InChIKeyJAEATUUPCJGVCV-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.11
Rot. Bonds6

About 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide

3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide (PubChem CID 142948725) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide
PubChem CID142948725
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide
SMILESNNC(=O)c1ccc([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H25N5O3/c25-26-24(30)20-11-12-21(29(31)32)22(17-20)27-13-15-28(16-14-27)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16,25H2,(H,26,30)
InChIKeyJAEATUUPCJGVCV-UHFFFAOYSA-N
XLogP3.11
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
3-(4-aminopiperidin-1-yl)-N-ethyl-4-nitrobenzamide
CID 82990100
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
N-ethyl-4-nitro-3-(4-oxopiperidin-1-yl)benzamide
CID 82989801
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
CID 4845487
N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide
CID 67594574
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine
CID 21254847
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide (CID 142948725) is 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide is NNC(=O)c1ccc([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide?
The InChIKey is JAEATUUPCJGVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c25-26-24(30)20-11-12-21(29(31)32)22(17-20)27-13-15-28(16-14-27)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16,25H2,(H,26,30).
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide?
3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide has a molecular weight of 431.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide is sourced from PubChem (CID 142948725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).