2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C18H18ClN3O2 — CID 135533730

IUPAC2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CNc2cccc(Cl)c2)c1O
InChIInChI=1S/C18H18ClN3O2/c1-2-5-13-6-3-7-14(18(13)24)11-21-22-17(23)12-20-16-9-4-8-15(19)10-16/h2-4,6-11,20,24H,1,5,12H2,(H,22,23)/b21-11+
InChIKeySHGJWVOIEQXIBI-SRZZPIQSSA-N
MW343.81 g/mol
LogP3.34
Rot. Bonds7

About 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135533730) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID135533730
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CNc2cccc(Cl)c2)c1O
InChIInChI=1S/C18H18ClN3O2/c1-2-5-13-6-3-7-14(18(13)24)11-21-22-17(23)12-20-16-9-4-8-15(19)10-16/h2-4,6-11,20,24H,1,5,12H2,(H,22,23)/b21-11+
InChIKeySHGJWVOIEQXIBI-SRZZPIQSSA-N
XLogP3.34
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.34
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135490294
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 5213050
2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135421756
2-(2,6-dibromo-4-chloroanilino)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136802230
2-(3-chloroanilino)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 5143452
2-chloro-N-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615945
2-(dimethylsulfamoylamino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135822145
N-(4-chlorophenyl)-N'-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]oxamide
CID 136822704
2-anilino-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]acetamide
CID 136736930
3-benzamido-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135957409
2-(3-chloroanilino)-N-[(E)-(3,5-dichloro-4-pyridinyl)methylideneamino]acetamide
CID 127024523
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135533730) is 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CNc2cccc(Cl)c2)c1O.
What is the InChIKey of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is SHGJWVOIEQXIBI-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-2-5-13-6-3-7-14(18(13)24)11-21-22-17(23)12-20-16-9-4-8-15(19)10-16/h2-4,6-11,20,24H,1,5,12H2,(H,22,23)/b21-11+.
What are the key properties of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 343.81 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135533730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).