N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide

C21H22ClN5O4 — CID 5049687

IUPACN-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide
SMILESC=C(CC(=O)Nc1ccc(NC(C)=O)cc1)NNC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN5O4/c1-12(11-19(29)24-16-9-7-15(8-10-16)23-14(3)28)26-27-21(31)20(30)25-18-6-4-5-17(22)13(18)2/h4-10,26H,1,11H2,2-3H3,(H,23,28)(H,24,29)(H,25,30)(H,27,31)
InChIKeySVNJEGOJVPCZHY-UHFFFAOYSA-N
MW443.89 g/mol
LogP2.71
Rot. Bonds7

About N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide

N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide (PubChem CID 5049687) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide
PubChem CID5049687
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC NameN-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide
SMILESC=C(CC(=O)Nc1ccc(NC(C)=O)cc1)NNC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN5O4/c1-12(11-19(29)24-16-9-7-15(8-10-16)23-14(3)28)26-27-21(31)20(30)25-18-6-4-5-17(22)13(18)2/h4-10,26H,1,11H2,2-3H3,(H,23,28)(H,24,29)(H,25,30)(H,27,31)
InChIKeySVNJEGOJVPCZHY-UHFFFAOYSA-N
XLogP2.71
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide 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

N'-(3-chloro-2-methylphenyl)-N-(4-chlorophenyl)propanediamide
CID 108955010
N'-(3-chloro-2-methylphenyl)-N-(4-ethylphenyl)oxamide
CID 45000329
3-(4-acetamidoanilino)-N-(3-chloro-2-methylphenyl)propanamide
CID 109038281
N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
CID 46501220
N'-(3-chloro-2-methylphenyl)-N-prop-2-enyloxamide
CID 4185911
N-(4-acetamidophenyl)-2-(2,3-dichloroanilino)acetamide
CID 54816111
2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 7699071
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955120
N-[4-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]propanamide
CID 54815126
N'-(3-chloro-2-methylphenyl)-N-(3-chlorophenyl)propanediamide
CID 108954940
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide?
The IUPAC name of N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide (CID 5049687) is N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide is C=C(CC(=O)Nc1ccc(NC(C)=O)cc1)NNC(=O)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide?
The InChIKey is SVNJEGOJVPCZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-12(11-19(29)24-16-9-7-15(8-10-16)23-14(3)28)26-27-21(31)20(30)25-18-6-4-5-17(22)13(18)2/h4-10,26H,1,11H2,2-3H3,(H,23,28)(H,24,29)(H,25,30)(H,27,31).
What are the key properties of N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide?
N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide has a molecular weight of 443.89 g/mol, XLogP of 2.71, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide is sourced from PubChem (CID 5049687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).