2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

C16H16ClN3O2 — CID 135719968

IUPAC2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Nc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C16H16ClN3O2/c1-11(19-14-4-2-3-13(17)9-14)16(22)20-18-10-12-5-7-15(21)8-6-12/h2-11,19,21H,1H3,(H,20,22)/b18-10+
InChIKeyLJEQVHGMZQZDCT-VCHYOVAHSA-N
MW317.78 g/mol
LogP3.00
Rot. Bonds5

About 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135719968) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135719968
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Nc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C16H16ClN3O2/c1-11(19-14-4-2-3-13(17)9-14)16(22)20-18-10-12-5-7-15(21)8-6-12/h2-11,19,21H,1H3,(H,20,22)/b18-10+
InChIKeyLJEQVHGMZQZDCT-VCHYOVAHSA-N
XLogP3.00
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(2S)-2-(3-chloroanilino)-N-[(Z)-naphthalen-2-ylmethylideneamino]propanamide
CID 5498491
2-(3-chloroanilino)-N-(naphthalen-2-ylmethylideneamino)propanamide
CID 3917683
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136670442
(2S)-2-(3-chloroanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 5397493
N-(3-chlorophenyl)-N'-[(4-hydroxyphenyl)methylideneamino]oxamide
CID 4245956
N-(3-chlorophenyl)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 136884193
(2R)-2-(2,6-dimethylanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135850815
(2S)-2-(3-chloroanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 40571584
N-(3-chlorophenyl)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]propanediamide
CID 135479503
(2R)-2-(3,4-dichloroanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 7072993
2-(4-bromoanilino)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 71960153
(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 722446

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (CID 135719968) is 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide is CC(Nc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is LJEQVHGMZQZDCT-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-11(19-14-4-2-3-13(17)9-14)16(22)20-18-10-12-5-7-15(21)8-6-12/h2-11,19,21H,1H3,(H,20,22)/b18-10+.
What are the key properties of 2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 317.78 g/mol, XLogP of 3.00, 5 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)-(4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135719968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).