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

C21H18ClN3O3 — CID 3269518

IUPACN-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Cl)c1)NN=Cc1c(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)
InChIKeyVKEWOTYLIXGHKL-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.07
Rot. Bonds6

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

N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide (PubChem CID 3269518) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
PubChem CID3269518
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Cl)c1)NN=Cc1c(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)
InChIKeyVKEWOTYLIXGHKL-UHFFFAOYSA-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

2-(3-chloroanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 4616989
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3337739
N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135562382
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
N-(2-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135684747
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963
4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
CID 4623912
4-(4-chloro-2-methylphenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
CID 135738466
N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135614936
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide (CID 3269518) is N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cccc(Cl)c1)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The InChIKey is VKEWOTYLIXGHKL-UHFFFAOYSA-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).
What are the key properties of N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
N-(3-chlorophenyl)-N'-[(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'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide is sourced from PubChem (CID 3269518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).