4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide

C17H17BrN2O3 — CID 4085100

IUPAC4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrN2O3/c1-11(13-6-9-15(22-2)16(10-13)23-3)19-20-17(21)12-4-7-14(18)8-5-12/h4-10H,1-3H3,(H,20,21)
InChIKeyIBJJJCKPEUSTRM-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.62
Rot. Bonds5

About 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide

4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide (PubChem CID 4085100) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
PubChem CID4085100
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrN2O3/c1-11(13-6-9-15(22-2)16(10-13)23-3)19-20-17(21)12-4-7-14(18)8-5-12/h4-10H,1-3H3,(H,20,21)
InChIKeyIBJJJCKPEUSTRM-UHFFFAOYSA-N
XLogP3.62
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-ethoxybenzamide
CID 6180657
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
4-bromo-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 6062256
3,4-dimethoxy-N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzamide
CID 6180512
N-[1-(4-bromophenyl)ethylideneamino]-5-chloro-2-methoxybenzamide
CID 3698844
5-bromo-2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 5498486
N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3496724
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]furan-2-carboxamide
CID 760187
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402037
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide (CID 4085100) is 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide is COc1ccc(C(C)=NNC(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The InChIKey is IBJJJCKPEUSTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-11(13-6-9-15(22-2)16(10-13)23-3)19-20-17(21)12-4-7-14(18)8-5-12/h4-10H,1-3H3,(H,20,21).
What are the key properties of 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide has a molecular weight of 377.24 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 4085100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).