N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C21H21N5O5 — CID 19660633

IUPACN-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1ccccc1
InChIInChI=1S/C21H21N5O5/c1-15(23-24-21(27)13-25-12-18(11-22-25)26(28)29)17-8-9-19(20(10-17)30-2)31-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,24,27)/b23-15+
InChIKeyLKNMGULAVVLKDT-HZHRSRAPSA-N
MW423.43 g/mol
LogP2.92
Rot. Bonds9

About N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19660633) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19660633
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC NameN-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1ccccc1
InChIInChI=1S/C21H21N5O5/c1-15(23-24-21(27)13-25-12-18(11-22-25)26(28)29)17-8-9-19(20(10-17)30-2)31-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,24,27)/b23-15+
InChIKeyLKNMGULAVVLKDT-HZHRSRAPSA-N
XLogP2.92
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate
CID 19660877
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-3-phenylpropanamide
CID 4146056
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
2-chloro-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 5179011
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-4-(4-methylanilino)butanamide
CID 5192074
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126148217

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 19660633) is N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is COc1cc(/C(C)=N/NC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is LKNMGULAVVLKDT-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-15(23-24-21(27)13-25-12-18(11-22-25)26(28)29)17-8-9-19(20(10-17)30-2)31-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,24,27)/b23-15+.
What are the key properties of N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 423.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19660633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).