N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

C15H21N5O4 — CID 135478397

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C15H21N5O4/c1-18-6-8-19(9-7-18)5-4-15(22)17-16-11-12-10-13(20(23)24)2-3-14(12)21/h2-3,10-11,21H,4-9H2,1H3,(H,17,22)/b16-11+
InChIKeyHQRCFDHXONQXFL-LFIBNONCSA-N
MW335.36 g/mol
LogP0.39
Rot. Bonds6

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 135478397) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID135478397
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C15H21N5O4/c1-18-6-8-19(9-7-18)5-4-15(22)17-16-11-12-10-13(20(23)24)2-3-14(12)21/h2-3,10-11,21H,4-9H2,1H3,(H,17,22)/b16-11+
InChIKeyHQRCFDHXONQXFL-LFIBNONCSA-N
XLogP0.39
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'-{2-hydroxy-5-nitrobenzylidene}cyclopropanecarbohydrazide
CID 135460591
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-oxopiperidine-3-carbohydrazide
CID 135650721
4-Nitro-2-[(3-nitro-phenyl)-hydrazonomethyl]-phenol
CID 135439762
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide
CID 135873632
N-[(E)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
CID 9677640
N'-{2-hydroxy-5-nitrobenzylidene}cyclohexanecarbohydrazide
CID 135401405
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-ethyl-2-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-2-oxoacetamide
CID 135438780
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
1-(4-ethylphenyl)-N'-{2-hydroxy-5-nitrobenzylidene}-5-oxo-3-pyrrolidinecarbohydrazide
CID 135455099
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135497966
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135497967

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (CID 135478397) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is HQRCFDHXONQXFL-LFIBNONCSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-18-6-8-19(9-7-18)5-4-15(22)17-16-11-12-10-13(20(23)24)2-3-14(12)21/h2-3,10-11,21H,4-9H2,1H3,(H,17,22)/b16-11+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 335.36 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 135478397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).