N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide

C19H21BrN2O4 — CID 135688423

IUPACN-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C19H21BrN2O4/c1-11(2)14-5-4-12(3)17(8-14)26-10-18(24)22-21-9-13-6-15(20)19(25)16(23)7-13/h4-9,11,23,25H,10H2,1-3H3,(H,22,24)/b21-9+
InChIKeyKRXSUCGJVSZXBC-ZVBGSRNCSA-N
MW421.29 g/mol
LogP3.82
Rot. Bonds6

About N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide

N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide (PubChem CID 135688423) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
PubChem CID135688423
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC NameN-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C19H21BrN2O4/c1-11(2)14-5-4-12(3)17(8-14)26-10-18(24)22-21-9-13-6-15(20)19(25)16(23)7-13/h4-9,11,23,25H,10H2,1-3H3,(H,22,24)/b21-9+
InChIKeyKRXSUCGJVSZXBC-ZVBGSRNCSA-N
XLogP3.82
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 135607666
N-[(4-butoxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 4180161
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 3689638
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135588917
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 6871426
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 136794200
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetamide
CID 136611802
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 51061337
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 6009481
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 3323010
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3322844

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide (CID 135688423) is N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(O)c(O)c(Br)c1.
What is the InChIKey of N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The InChIKey is KRXSUCGJVSZXBC-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-11(2)14-5-4-12(3)17(8-14)26-10-18(24)22-21-9-13-6-15(20)19(25)16(23)7-13/h4-9,11,23,25H,10H2,1-3H3,(H,22,24)/b21-9+.
What are the key properties of N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide has a molecular weight of 421.29 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 135688423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).