(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide

C17H17BrClN3O3 — CID 135868051

IUPAC(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)[C@H](C)Nc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H17BrClN3O3/c1-10(21-14-5-3-13(19)4-6-14)17(24)22-20-9-11-7-12(18)8-15(25-2)16(11)23/h3-10,21,23H,1-2H3,(H,22,24)/b20-9-/t10-/m0/s1
InChIKeyWXLBCBPGFGIPNO-ZFKRWFGPSA-N
MW426.70 g/mol
LogP3.77
Rot. Bonds6

About (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide

(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide (PubChem CID 135868051) has the molecular formula C17H17BrClN3O3 and a molecular weight of 426.70 g/mol. Its IUPAC name is (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
PubChem CID135868051
Molecular FormulaC17H17BrClN3O3
Molecular Weight426.70 g/mol
Exact Mass425.01
IUPAC Name(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)[C@H](C)Nc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H17BrClN3O3/c1-10(21-14-5-3-13(19)4-6-14)17(24)22-20-9-11-7-12(18)8-15(25-2)16(11)23/h3-10,21,23H,1-2H3,(H,22,24)/b20-9-/t10-/m0/s1
InChIKeyWXLBCBPGFGIPNO-ZFKRWFGPSA-N
XLogP3.77
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 53.77
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

(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135590325
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide
CID 136887161
2-(4-bromoanilino)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 71960153
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135821532
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide (CID 135868051) is (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide is COc1cc(Br)cc(/C=N\NC(=O)[C@H](C)Nc2ccc(Cl)cc2)c1O.
What is the InChIKey of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide?
The InChIKey is WXLBCBPGFGIPNO-ZFKRWFGPSA-N. The full InChI is InChI=1S/C17H17BrClN3O3/c1-10(21-14-5-3-13(19)4-6-14)17(24)22-20-9-11-7-12(18)8-15(25-2)16(11)23/h3-10,21,23H,1-2H3,(H,22,24)/b20-9-/t10-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide?
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide has a molecular weight of 426.70 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide is sourced from PubChem (CID 135868051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).