2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide

C22H22ClN3O2 — CID 135533790

IUPAC2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Cl)cc1C)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H22ClN3O2/c1-3-19(25-20-10-9-16(23)12-14(20)2)22(28)26-24-13-18-17-7-5-4-6-15(17)8-11-21(18)27/h4-13,19,25,27H,3H2,1-2H3,(H,26,28)/b24-13+
InChIKeyPXDXAUOKFYVERK-ZMOGYAJESA-N
MW395.89 g/mol
LogP4.85
Rot. Bonds6

About 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide

2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide (PubChem CID 135533790) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
PubChem CID135533790
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Cl)cc1C)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H22ClN3O2/c1-3-19(25-20-10-9-16(23)12-14(20)2)22(28)26-24-13-18-17-7-5-4-6-15(17)8-11-21(18)27/h4-13,19,25,27H,3H2,1-2H3,(H,26,28)/b24-13+
InChIKeyPXDXAUOKFYVERK-ZMOGYAJESA-N
XLogP4.85
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135699116
2-[(4-Fluorophenyl)amino]-N'-[(E)-(2-hydroxynaphthalen-1-YL)methylidene]acetohydrazide
CID 135745098
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-(1-naphthylamino)acetohydrazide
CID 135420093
(3,4-Dihydro-2H-quinolin-1-yl)-acetic acid [1-(2-hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-hydrazide
CID 135484398
N'-[(E)-(2-Hydroxynaphthalen-1-YL)methylidene]-2-[(4-methoxyphenyl)amino]propanehydrazide
CID 135829859
N(2,3-Dichlorophenyl)-2-(2-((2-HO-1-naphthyl)methylene)hydrazino)-2-oxoacetamide
CID 135420130
2-chloro-N-[2-[4-(dimethylamino)phenyl]-1-({2-[(2-hydroxy-1-naphthyl)methylene]hydrazino}carbonyl)vinyl]benzamide
CID 135505365
2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 155540767
2-(2-((2-Hydroxy-1-naphthyl)methylene)hydrazino)-N-(1-naphthyl)-2-oxoacetamide
CID 135592770
2-(2-((2-HO-1-Naphthyl)methylene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135716780
2-(2-((2-Hydroxy-1-naphthyl)methylene)hydrazino)-2-oxo-N-phenylacetamide
CID 136627435
2-[(4-Chlorophenyl)amino]-N'-[(E)-(3-hydroxyphenyl)methylidene]propanehydrazide
CID 9688291

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The IUPAC name of 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide (CID 135533790) is 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The canonical SMILES for 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide is CCC(Nc1ccc(Cl)cc1C)C(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The InChIKey is PXDXAUOKFYVERK-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-3-19(25-20-10-9-16(23)12-14(20)2)22(28)26-24-13-18-17-7-5-4-6-15(17)8-11-21(18)27/h4-13,19,25,27H,3H2,1-2H3,(H,26,28)/b24-13+.
What are the key properties of 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide has a molecular weight of 395.89 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide is sourced from PubChem (CID 135533790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).