N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide

C14H16ClN3O3 — CID 146252180

IUPACN-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide
SMILESCN(CC(/C=C(\N)O)=C(/N)Cl)C(=O)c1ccccc1C=O
InChIInChI=1S/C14H16ClN3O3/c1-18(7-10(13(15)17)6-12(16)20)14(21)11-5-3-2-4-9(11)8-19/h2-6,8,20H,7,16-17H2,1H3/b12-6+,13-10+
InChIKeyIXEWGHJIMINVJF-WAAHFECUSA-N
MW309.75 g/mol
LogP1.34
Rot. Bonds5

About N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide

N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide (PubChem CID 146252180) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide
PubChem CID146252180
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC NameN-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide
SMILESCN(CC(/C=C(\N)O)=C(/N)Cl)C(=O)c1ccccc1C=O
InChIInChI=1S/C14H16ClN3O3/c1-18(7-10(13(15)17)6-12(16)20)14(21)11-5-3-2-4-9(11)8-19/h2-6,8,20H,7,16-17H2,1H3/b12-6+,13-10+
InChIKeyIXEWGHJIMINVJF-WAAHFECUSA-N
XLogP1.34
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide 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-formyl-N-heptyl-N-methylbenzamide
CID 144774360
(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane
CID 143985176
[(2-formylbenzoyl)-methylamino] thiohypofluorite
CID 155149630
N-[3-[benzyl(ethyl)amino]propyl]-2-formyl-N-methylbenzamide
CID 139304498
N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
CID 130371515
ethoxy-[5-[(2-formylbenzoyl)-methylamino]pentyl]-oxophosphanium
CID 170966342
2-formyl-N-[2-[2-(2-iodophosphanyloxyethoxy)ethoxy]ethyl]-N-methylbenzamide
CID 142462979
2-formyl-N-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 153346628
N-(2-amino-2-oxoethyl)-N-methyl-2-sulfanylbenzamide
CID 107022665
N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-formyl-N-methylbenzamide
CID 145417827
ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 165403293
2-formylbenzoic acid;methoxymethane
CID 90858085

Frequently Asked Questions

What is the IUPAC name of N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide?
The IUPAC name of N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide (CID 146252180) is N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide.
What is the SMILES notation for N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide?
The canonical SMILES for N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide is CN(CC(/C=C(\N)O)=C(/N)Cl)C(=O)c1ccccc1C=O.
What is the InChIKey of N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide?
The InChIKey is IXEWGHJIMINVJF-WAAHFECUSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-18(7-10(13(15)17)6-12(16)20)14(21)11-5-3-2-4-9(11)8-19/h2-6,8,20H,7,16-17H2,1H3/b12-6+,13-10+.
What are the key properties of N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide?
N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide has a molecular weight of 309.75 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide is sourced from PubChem (CID 146252180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).