N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide

C20H23BrN2O3 — CID 126011092

IUPACN-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide
SMILESCCCOc1c(Br)cc(/C=N/NC(=O)c2cccc(C)c2)cc1OCC
InChIInChI=1S/C20H23BrN2O3/c1-4-9-26-19-17(21)11-15(12-18(19)25-5-2)13-22-23-20(24)16-8-6-7-14(3)10-16/h6-8,10-13H,4-5,9H2,1-3H3,(H,23,24)/b22-13+
InChIKeyAFDPHLBTYUFMDA-LPYMAVHISA-N
MW419.32 g/mol
LogP4.71
Rot. Bonds8

About N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide

N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide (PubChem CID 126011092) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide
PubChem CID126011092
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide
SMILESCCCOc1c(Br)cc(/C=N/NC(=O)c2cccc(C)c2)cc1OCC
InChIInChI=1S/C20H23BrN2O3/c1-4-9-26-19-17(21)11-15(12-18(19)25-5-2)13-22-23-20(24)16-8-6-7-14(3)10-16/h6-8,10-13H,4-5,9H2,1-3H3,(H,23,24)/b22-13+
InChIKeyAFDPHLBTYUFMDA-LPYMAVHISA-N
XLogP4.71
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.71
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

4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320276
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508825
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-methylbenzamide
CID 137051313
N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
CID 4531568
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 110505995
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6092330
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320789

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide (CID 126011092) is N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide is CCCOc1c(Br)cc(/C=N/NC(=O)c2cccc(C)c2)cc1OCC.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide?
The InChIKey is AFDPHLBTYUFMDA-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-4-9-26-19-17(21)11-15(12-18(19)25-5-2)13-22-23-20(24)16-8-6-7-14(3)10-16/h6-8,10-13H,4-5,9H2,1-3H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide?
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide has a molecular weight of 419.32 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 126011092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).