4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide

C17H19BrN2O3 — CID 1049923

IUPAC4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H19BrN2O3/c1-10(15-13(21)8-17(2,3)9-14(15)22)19-20-16(23)11-4-6-12(18)7-5-11/h4-7,15H,8-9H2,1-3H3,(H,20,23)
InChIKeyJSRMKZZLPNQQEI-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.13
Rot. Bonds3

About 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide

4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide (PubChem CID 1049923) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide
PubChem CID1049923
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H19BrN2O3/c1-10(15-13(21)8-17(2,3)9-14(15)22)19-20-16(23)11-4-6-12(18)7-5-11/h4-7,15H,8-9H2,1-3H3,(H,20,23)
InChIKeyJSRMKZZLPNQQEI-UHFFFAOYSA-N
XLogP3.13
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[1-(4-bromophenyl)ethylideneamino]-4-hydroxybenzamide
CID 1274836
4-acetamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6134709
4-bromo-N-(4-methylpentan-2-ylideneamino)benzamide
CID 3098198
4-bromo-N-(1-naphthalen-2-ylethylideneamino)benzamide
CID 4299606
4-bromo-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 6062256
N-[1-(4-bromophenyl)ethylideneamino]-4-(cyclopropanecarbonylamino)benzamide
CID 4507337
2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4592912
4-bromo-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79350622
4-chloro-N-[1-(2,2,3,3-tetramethylcyclopropyl)ethylideneamino]benzamide
CID 678796
N-[1-(4-bromophenyl)ethylideneamino]-4-(2-methylpropoxy)benzamide
CID 4929974
4-benzamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6272222
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide (CID 1049923) is 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide?
The InChIKey is JSRMKZZLPNQQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-10(15-13(21)8-17(2,3)9-14(15)22)19-20-16(23)11-4-6-12(18)7-5-11/h4-7,15H,8-9H2,1-3H3,(H,20,23).
What are the key properties of 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide?
4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide has a molecular weight of 379.25 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide is sourced from PubChem (CID 1049923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).