N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide

C22H21N3O3 — CID 135614936

IUPACN-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1C
InChIInChI=1S/C22H21N3O3/c1-14-7-9-17(11-15(14)2)24-21(27)12-22(28)25-23-13-19-18-6-4-3-5-16(18)8-10-20(19)26/h3-11,13,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b23-13+
InChIKeyZNLVNFBWHSLMTA-YDZHTSKRSA-N
MW375.43 g/mol
LogP3.64
Rot. Bonds5

About N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide

N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide (PubChem CID 135614936) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
PubChem CID135614936
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1C
InChIInChI=1S/C22H21N3O3/c1-14-7-9-17(11-15(14)2)24-21(27)12-22(28)25-23-13-19-18-6-4-3-5-16(18)8-10-20(19)26/h3-11,13,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b23-13+
InChIKeyZNLVNFBWHSLMTA-YDZHTSKRSA-N
XLogP3.64
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N-(3,4-dimethylphenyl)-N'-[(2-hydroxyphenyl)methylideneamino]propanediamide
CID 4554672
2-(3,4-dimethylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135479490
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N-(2-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135613934
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
2-(2,4-dimethylphenyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137258704
N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3269518
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135562382

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide (CID 135614936) is N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide is Cc1ccc(NC(=O)CC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide?
The InChIKey is ZNLVNFBWHSLMTA-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-7-9-17(11-15(14)2)24-21(27)12-22(28)25-23-13-19-18-6-4-3-5-16(18)8-10-20(19)26/h3-11,13,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b23-13+.
What are the key properties of N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide?
N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide has a molecular weight of 375.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide is sourced from PubChem (CID 135614936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).