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

C18H20BrN3O3 — CID 136720612

IUPAC(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C18H20BrN3O3/c1-11-4-6-15(7-5-11)21-12(2)18(24)22-20-10-13-8-14(19)9-16(25-3)17(13)23/h4-10,12,21,23H,1-3H3,(H,22,24)/b20-10-/t12-/m0/s1
InChIKeyFGEIFERCKCYFOI-XGTDKWECSA-N
MW406.28 g/mol
LogP3.42
Rot. Bonds6

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

(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide (PubChem CID 136720612) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
PubChem CID136720612
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C18H20BrN3O3/c1-11-4-6-15(7-5-11)21-12(2)18(24)22-20-10-13-8-14(19)9-16(25-3)17(13)23/h4-10,12,21,23H,1-3H3,(H,22,24)/b20-10-/t12-/m0/s1
InChIKeyFGEIFERCKCYFOI-XGTDKWECSA-N
XLogP3.42
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.42
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

(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
CID 135868051
(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720614
(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
(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
(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136670500
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
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 75539036

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide (CID 136720612) is (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide is COc1cc(Br)cc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)c1O.
What is the InChIKey of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The InChIKey is FGEIFERCKCYFOI-XGTDKWECSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-11-4-6-15(7-5-11)21-12(2)18(24)22-20-10-13-8-14(19)9-16(25-3)17(13)23/h4-10,12,21,23H,1-3H3,(H,22,24)/b20-10-/t12-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide has a molecular weight of 406.28 g/mol, XLogP of 3.42, 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-methylanilino)propanamide is sourced from PubChem (CID 136720612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).