N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide

C20H23N3O6 — CID 110515419

IUPACN-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2cc(OC)c(OC(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6/c1-13(2)29-20-17(23(25)26)9-15(10-18(20)28-4)12-21-22-19(24)11-14-5-7-16(27-3)8-6-14/h5-10,12-13H,11H2,1-4H3,(H,22,24)/b21-12-
InChIKeyGTVMTBJWGBOLMD-MTJSOVHGSA-N
MW401.42 g/mol
LogP3.09
Rot. Bonds9

About N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide

N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 110515419) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
PubChem CID110515419
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC NameN-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2cc(OC)c(OC(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6/c1-13(2)29-20-17(23(25)26)9-15(10-18(20)28-4)12-21-22-19(24)11-14-5-7-16(27-3)8-6-14/h5-10,12-13H,11H2,1-4H3,(H,22,24)/b21-12-
InChIKeyGTVMTBJWGBOLMD-MTJSOVHGSA-N
XLogP3.09
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515581
1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7338908
2-(4-aminophenyl)-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110515122
1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110533308
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517643
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515446
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110525339

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide (CID 110515419) is N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C\c2cc(OC)c(OC(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is GTVMTBJWGBOLMD-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-13(2)29-20-17(23(25)26)9-15(10-18(20)28-4)12-21-22-19(24)11-14-5-7-16(27-3)8-6-14/h5-10,12-13H,11H2,1-4H3,(H,22,24)/b21-12-.
What are the key properties of N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 401.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 110515419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).