N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide

C18H18ClN3O3 — CID 135613348

IUPACN-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide
SMILESCc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C18H18ClN3O3/c1-12-10-14(19)6-7-15(12)21-17(24)8-9-18(25)22-20-11-13-4-2-3-5-16(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyQYQNQAJLEOGWEE-RGVLZGJSSA-N
MW359.81 g/mol
LogP3.22
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide

N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide (PubChem CID 135613348) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide
PubChem CID135613348
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide
SMILESCc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C18H18ClN3O3/c1-12-10-14(19)6-7-15(12)21-17(24)8-9-18(25)22-20-11-13-4-2-3-5-16(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyQYQNQAJLEOGWEE-RGVLZGJSSA-N
XLogP3.22
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide (CID 135613348) is N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide is Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1ccccc1O.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
The InChIKey is QYQNQAJLEOGWEE-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-12-10-14(19)6-7-15(12)21-17(24)8-9-18(25)22-20-11-13-4-2-3-5-16(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+.
What are the key properties of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide has a molecular weight of 359.81 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135613348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).