N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide

C18H17ClIN3O2 — CID 3403984

IUPACN-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
SMILESCC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=O)c1ccccc1I
InChIInChI=1S/C18H17ClIN3O2/c1-11(22-23-18(25)13-6-3-4-8-15(13)20)10-17(24)21-16-9-5-7-14(19)12(16)2/h3-9H,10H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyRLAWFOJWDXFBOS-UHFFFAOYSA-N
MW469.71 g/mol
LogP4.39
Rot. Bonds5

About N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide

N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide (PubChem CID 3403984) has the molecular formula C18H17ClIN3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
PubChem CID3403984
Molecular FormulaC18H17ClIN3O2
Molecular Weight469.71 g/mol
Exact Mass469.01
IUPAC NameN-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
SMILESCC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=O)c1ccccc1I
InChIInChI=1S/C18H17ClIN3O2/c1-11(22-23-18(25)13-6-3-4-8-15(13)20)10-17(24)21-16-9-5-7-14(19)12(16)2/h3-9H,10H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyRLAWFOJWDXFBOS-UHFFFAOYSA-N
XLogP4.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-N-(3-chloro-2-methylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 7224772
(3E)-N-(3-chloro-2-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 46501151
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
N-(3-chloro-2-methylphenyl)-3-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]butanamide
CID 4665636
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
CID 4668020
3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6281932
N-(2,3-dichlorophenyl)-2-iodobenzamide
CID 1043515
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 5344897
N-(2-chlorophenyl)-2-iodobenzamide
CID 1105942
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide?
The IUPAC name of N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide (CID 3403984) is N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide.
What is the SMILES notation for N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide?
The canonical SMILES for N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide is CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=O)c1ccccc1I.
What is the InChIKey of N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide?
The InChIKey is RLAWFOJWDXFBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClIN3O2/c1-11(22-23-18(25)13-6-3-4-8-15(13)20)10-17(24)21-16-9-5-7-14(19)12(16)2/h3-9H,10H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide?
N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide has a molecular weight of 469.71 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide is sourced from PubChem (CID 3403984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).