N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C20H22N4O8 — CID 136870210

IUPACN-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H22N4O8/c1-4-32-17-8-12(7-14(19(17)26)24(28)29)10-22-23-18(25)11-21-20(27)13-5-6-15(30-2)16(9-13)31-3/h5-10,26H,4,11H2,1-3H3,(H,21,27)(H,23,25)/b22-10-
InChIKeyOQTHKWJSIRWBQP-YVNNLAQVSA-N
MW446.42 g/mol
LogP1.60
Rot. Bonds10

About N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 136870210) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID136870210
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC NameN-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H22N4O8/c1-4-32-17-8-12(7-14(19(17)26)24(28)29)10-22-23-18(25)11-21-20(27)13-5-6-15(30-2)16(9-13)31-3/h5-10,26H,4,11H2,1-3H3,(H,21,27)(H,23,25)/b22-10-
InChIKeyOQTHKWJSIRWBQP-YVNNLAQVSA-N
XLogP1.60
TPSA161.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 135682532
N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3987065
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4684508
4-chloro-N-[2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6062749
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 136870210) is N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is CCOc1cc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is OQTHKWJSIRWBQP-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H22N4O8/c1-4-32-17-8-12(7-14(19(17)26)24(28)29)10-22-23-18(25)11-21-20(27)13-5-6-15(30-2)16(9-13)31-3/h5-10,26H,4,11H2,1-3H3,(H,21,27)(H,23,25)/b22-10-.
What are the key properties of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 446.42 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 136870210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).