N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C20H23BrClN3O — CID 135363582

IUPACN'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(COc2cccc(Br)c2)=N/C)cc1Cl
InChIInChI=1S/C20H23BrClN3O/c1-5-25(4)13-24-19-9-14(2)17(11-18(19)22)20(23-3)12-26-16-8-6-7-15(21)10-16/h6-11,13H,5,12H2,1-4H3/b23-20+,24-13+
InChIKeyCWVMDBGHYUGWOZ-UOWSBTSXSA-N
MW436.78 g/mol
LogP5.52
Rot. Bonds7

About N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135363582) has the molecular formula C20H23BrClN3O and a molecular weight of 436.78 g/mol. Its IUPAC name is N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135363582
Molecular FormulaC20H23BrClN3O
Molecular Weight436.78 g/mol
Exact Mass435.07
IUPAC NameN'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(COc2cccc(Br)c2)=N/C)cc1Cl
InChIInChI=1S/C20H23BrClN3O/c1-5-25(4)13-24-19-9-14(2)17(11-18(19)22)20(23-3)12-26-16-8-6-7-15(21)10-16/h6-11,13H,5,12H2,1-4H3/b23-20+,24-13+
InChIKeyCWVMDBGHYUGWOZ-UOWSBTSXSA-N
XLogP5.52
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.78
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362957
N'-[4-[2-(3,4-dichlorophenoxy)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362934
N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 135364015
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide
CID 146546161
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337
N'-[2,5-dichloro-4-(2,5-dimethylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197650
N-ethyl-N'-[4-[3-(2-hydroxyethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69040886
4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid
CID 146197888
N-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-N-[(2,5-dimethylphenyl)methyl]formamide
CID 146381003

Frequently Asked Questions

What is the IUPAC name of N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 135363582) is N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(/C(COc2cccc(Br)c2)=N/C)cc1Cl.
What is the InChIKey of N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is CWVMDBGHYUGWOZ-UOWSBTSXSA-N. The full InChI is InChI=1S/C20H23BrClN3O/c1-5-25(4)13-24-19-9-14(2)17(11-18(19)22)20(23-3)12-26-16-8-6-7-15(21)10-16/h6-11,13H,5,12H2,1-4H3/b23-20+,24-13+.
What are the key properties of N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 436.78 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135363582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).