N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide

C18H17Br2N3O3 — CID 135460589

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C18H17Br2N3O3/c1-10(2)17(25)22-14-5-3-11(4-6-14)18(26)23-21-9-12-7-13(19)8-15(20)16(12)24/h3-10,24H,1-2H3,(H,22,25)(H,23,26)/b21-9+
InChIKeyNALXJECTZSGYJG-ZVBGSRNCSA-N
MW483.16 g/mol
LogP4.28
Rot. Bonds5

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide (PubChem CID 135460589) has the molecular formula C18H17Br2N3O3 and a molecular weight of 483.16 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
PubChem CID135460589
Molecular FormulaC18H17Br2N3O3
Molecular Weight483.16 g/mol
Exact Mass480.96
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C18H17Br2N3O3/c1-10(2)17(25)22-14-5-3-11(4-6-14)18(26)23-21-9-12-7-13(19)8-15(20)16(12)24/h3-10,24H,1-2H3,(H,22,25)(H,23,26)/b21-9+
InChIKeyNALXJECTZSGYJG-ZVBGSRNCSA-N
XLogP4.28
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.16
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(2-phenylacetyl)amino]benzamide
CID 137062419
2,4-dichloro-N-[4-[[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173692
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 137095702
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 5127516
4-bromo-N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]benzamide
CID 172960317
N-[(Z)-ethylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 71207836
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
N-(4-carbamoylphenyl)-N'-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 4123136
N-(4-bromophenyl)-N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 135554311
N-(benzylideneamino)-4-(2-methylpropanoylamino)benzamide
CID 4924958
4-acetamido-N-[(3,5-dibromo-2-ethoxyphenyl)methylideneamino]benzamide
CID 3493462
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide (CID 135460589) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide?
The InChIKey is NALXJECTZSGYJG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17Br2N3O3/c1-10(2)17(25)22-14-5-3-11(4-6-14)18(26)23-21-9-12-7-13(19)8-15(20)16(12)24/h3-10,24H,1-2H3,(H,22,25)(H,23,26)/b21-9+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide has a molecular weight of 483.16 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 135460589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).