(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide

C18H19Br2N3O3 — CID 136887161

IUPAC(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide
SMILESCCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C18H19Br2N3O3/c1-3-26-15-6-4-14(5-7-15)22-11(2)18(25)23-21-10-12-8-13(19)9-16(20)17(12)24/h4-11,22,24H,3H2,1-2H3,(H,23,25)/b21-10-/t11-/m0/s1
InChIKeyMSPZMTHOROMDHK-GVHCZZSVSA-N
MW485.18 g/mol
LogP4.27
Rot. Bonds7

About (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide

(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide (PubChem CID 136887161) has the molecular formula C18H19Br2N3O3 and a molecular weight of 485.18 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide
PubChem CID136887161
Molecular FormulaC18H19Br2N3O3
Molecular Weight485.18 g/mol
Exact Mass482.98
IUPAC Name(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide
SMILESCCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C18H19Br2N3O3/c1-3-26-15-6-4-14(5-7-15)22-11(2)18(25)23-21-10-12-8-13(19)9-16(20)17(12)24/h4-11,22,24H,3H2,1-2H3,(H,23,25)/b21-10-/t11-/m0/s1
InChIKeyMSPZMTHOROMDHK-GVHCZZSVSA-N
XLogP4.27
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.18
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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

2-(4-ethoxyanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135533748
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
CID 135868051
(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705964
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135957588
2-(4-butan-2-ylphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135644121
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135905897
(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720614
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
2-(4-ethoxyanilino)-N-methylpropanamide
CID 43085866

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide (CID 136887161) is (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide is CCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide?
The InChIKey is MSPZMTHOROMDHK-GVHCZZSVSA-N. The full InChI is InChI=1S/C18H19Br2N3O3/c1-3-26-15-6-4-14(5-7-15)22-11(2)18(25)23-21-10-12-8-13(19)9-16(20)17(12)24/h4-11,22,24H,3H2,1-2H3,(H,23,25)/b21-10-/t11-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide?
(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide has a molecular weight of 485.18 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide is sourced from PubChem (CID 136887161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).