N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide

C21H18ClN3O3 — CID 135419649

IUPACN-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H18ClN3O3/c22-15-5-3-6-16(12-15)24-20(27)10-11-21(28)25-23-13-18-17-7-2-1-4-14(17)8-9-19(18)26/h1-9,12-13,26H,10-11H2,(H,24,27)(H,25,28)/b23-13+
InChIKeyVKEWOTYLIXGHKL-YDZHTSKRSA-N
MW395.85 g/mol
LogP4.07
Rot. Bonds6

About N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide

N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide (PubChem CID 135419649) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
PubChem CID135419649
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H18ClN3O3/c22-15-5-3-6-16(12-15)24-20(27)10-11-21(28)25-23-13-18-17-7-2-1-4-14(17)8-9-19(18)26/h1-9,12-13,26H,10-11H2,(H,24,27)(H,25,28)/b23-13+
InChIKeyVKEWOTYLIXGHKL-YDZHTSKRSA-N
XLogP4.07
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.07
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

N-(4-{[(E)-(2-hydroxy-1-naphthyl)methylidene]amino}phenyl)acetamide
CID 796792
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
2-hydroxy-1-naphthaldehyde N-phenylsemicarbazone
CID 135437626
2-[(2-{2-[(2-hydroxy-1-naphthyl)methylene]hydrazino}-2-oxoethyl)thio]-N-phenylacetamide
CID 135438768
N(2,3-Dichlorophenyl)-2-(2-((2-HO-1-naphthyl)methylene)hydrazino)-2-oxoacetamide
CID 135420130
2-(4-chloro-2-methylanilino)-N'-[(2-hydroxy-1-naphthyl)methylene]butanohydrazide
CID 135533790
2-[(2-chlorobenzoyl)amino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135539695
2-chloro-N-[2-[4-(dimethylamino)phenyl]-1-({2-[(2-hydroxy-1-naphthyl)methylene]hydrazino}carbonyl)vinyl]benzamide
CID 135505365
2-{2-[(2-hydroxy-1-naphthyl)methylene]hydrazino}-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135625836
2-(2-((2-Hydroxy-1-naphthyl)methylene)hydrazino)-N-(1-naphthyl)-2-oxoacetamide
CID 135592770
2-Hydroxy-1-naphthaldehyde N-(3-chlorophenyl)thiosemicarbazone
CID 135688484

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide (CID 135419649) is N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The InChIKey is VKEWOTYLIXGHKL-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-15-5-3-6-16(12-15)24-20(27)10-11-21(28)25-23-13-18-17-7-2-1-4-14(17)8-9-19(18)26/h1-9,12-13,26H,10-11H2,(H,24,27)(H,25,28)/b23-13+.
What are the key properties of N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide has a molecular weight of 395.85 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide is sourced from PubChem (CID 135419649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).