N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide

C23H28N4O5 — CID 18272101

IUPACN'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H28N4O5/c1-15-8-10-26(11-9-15)19-7-6-18(13-20(19)27(30)31)23(29)25-24-22(28)14-32-21-12-16(2)4-5-17(21)3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKJAMDJQLVAOASA-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.29
Rot. Bonds6

About N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide

N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide (PubChem CID 18272101) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
PubChem CID18272101
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H28N4O5/c1-15-8-10-26(11-9-15)19-7-6-18(13-20(19)27(30)31)23(29)25-24-22(28)14-32-21-12-16(2)4-5-17(21)3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKJAMDJQLVAOASA-UHFFFAOYSA-N
XLogP3.29
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.29
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

N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-4-nitrobenzohydrazide
CID 4811497
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N'-(2-fluorobenzoyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
CID 34263633
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407742
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
CID 112791625
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4844561

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide (CID 18272101) is N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide?
The InChIKey is KJAMDJQLVAOASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-15-8-10-26(11-9-15)19-7-6-18(13-20(19)27(30)31)23(29)25-24-22(28)14-32-21-12-16(2)4-5-17(21)3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide?
N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide has a molecular weight of 440.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethylphenoxy)acetyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide is sourced from PubChem (CID 18272101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).