(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C17H18BrN3O3 — CID 136705937

IUPAC(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N\NC(=O)[C@@H](C)Nc2ccc(Br)cc2)c1O
InChIInChI=1S/C17H18BrN3O3/c1-11(20-14-8-6-13(18)7-9-14)17(23)21-19-10-12-4-3-5-15(24-2)16(12)22/h3-11,20,22H,1-2H3,(H,21,23)/b19-10-/t11-/m1/s1
InChIKeyOQKZVLKXSNZFKM-XEQXHXIFSA-N
MW392.25 g/mol
LogP3.11
Rot. Bonds6

About (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 136705937) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID136705937
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N\NC(=O)[C@@H](C)Nc2ccc(Br)cc2)c1O
InChIInChI=1S/C17H18BrN3O3/c1-11(20-14-8-6-13(18)7-9-14)17(23)21-19-10-12-4-3-5-15(24-2)16(12)22/h3-11,20,22H,1-2H3,(H,21,23)/b19-10-/t11-/m1/s1
InChIKeyOQKZVLKXSNZFKM-XEQXHXIFSA-N
XLogP3.11
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136851962
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 3810139
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135822355
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135533748
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858303
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 135688928
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136705939
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 136705937) is (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N\NC(=O)[C@@H](C)Nc2ccc(Br)cc2)c1O.
What is the InChIKey of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is OQKZVLKXSNZFKM-XEQXHXIFSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11(20-14-8-6-13(18)7-9-14)17(23)21-19-10-12-4-3-5-15(24-2)16(12)22/h3-11,20,22H,1-2H3,(H,21,23)/b19-10-/t11-/m1/s1.
What are the key properties of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 392.25 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 136705937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).