1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone

C19H21BrN2O3 — CID 170896471

IUPAC1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone
SMILESCOc1cc(OC)c(/C=N/c2cccc(C(=O)CN(C)C)c2)cc1Br
InChIInChI=1S/C19H21BrN2O3/c1-22(2)12-17(23)13-6-5-7-15(8-13)21-11-14-9-16(20)19(25-4)10-18(14)24-3/h5-11H,12H2,1-4H3/b21-11+
InChIKeyIKMQNYQHERSNMU-SRZZPIQSSA-N
MW405.29 g/mol
LogP3.96
Rot. Bonds7

About 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone

1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone (PubChem CID 170896471) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone
PubChem CID170896471
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone
SMILESCOc1cc(OC)c(/C=N/c2cccc(C(=O)CN(C)C)c2)cc1Br
InChIInChI=1S/C19H21BrN2O3/c1-22(2)12-17(23)13-6-5-7-15(8-13)21-11-14-9-16(20)19(25-4)10-18(14)24-3/h5-11H,12H2,1-4H3/b21-11+
InChIKeyIKMQNYQHERSNMU-SRZZPIQSSA-N
XLogP3.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 1381574
1-(5-bromo-2,4-dimethoxyphenyl)-N-(4-iodophenyl)methanimine
CID 1272173
2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone
CID 170895992
2-(dimethylamino)-1-(3-phenyldiazenylphenyl)ethanone
CID 170896073
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
1-(5-bromo-2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 4506437
1-[3-[(2,5-dimethoxyphenyl)methylideneamino]phenyl]ethanone
CID 874944
methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 1480080
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 4086824
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 98097976
2-(dimethylamino)-1-(4-methoxy-3-methylphenyl)ethanone
CID 82077457
1-(2-bromo-4,5-dimethoxyphenyl)-N-phenylmethanimine
CID 13212556

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone (CID 170896471) is 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone is COc1cc(OC)c(/C=N/c2cccc(C(=O)CN(C)C)c2)cc1Br.
What is the InChIKey of 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone?
The InChIKey is IKMQNYQHERSNMU-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-22(2)12-17(23)13-6-5-7-15(8-13)21-11-14-9-16(20)19(25-4)10-18(14)24-3/h5-11H,12H2,1-4H3/b21-11+.
What are the key properties of 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone?
1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone has a molecular weight of 405.29 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 170896471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).