[1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium

C20H27FN3OS+ — CID 163630641

IUPAC[1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium
SMILES[H]/N=C/C=C([NH2+]C)C(OCCN(C)Cc1cccc(F)c1)c1sccc1C
InChIInChI=1S/C20H26FN3OS/c1-15-8-12-26-20(15)19(18(23-2)7-9-22)25-11-10-24(3)14-16-5-4-6-17(21)13-16/h4-9,12-13,19,22-23H,10-11,14H2,1-3H3/p+1/b18-7?,22-9+
InChIKeyHVTURQWHKHRNEY-UCOKJAHUSA-O
MW376.52 g/mol
LogP3.11
Rot. Bonds10

About [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium

[1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium (PubChem CID 163630641) has the molecular formula C20H27FN3OS+ and a molecular weight of 376.52 g/mol. Its IUPAC name is [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium.

Molecular Properties

Compound Name[1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium
PubChem CID163630641
Molecular FormulaC20H27FN3OS+
Molecular Weight376.52 g/mol
Exact Mass376.19
IUPAC Name[1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium
SMILES[H]/N=C/C=C([NH2+]C)C(OCCN(C)Cc1cccc(F)c1)c1sccc1C
InChIInChI=1S/C20H26FN3OS/c1-15-8-12-26-20(15)19(18(23-2)7-9-22)25-11-10-24(3)14-16-5-4-6-17(21)13-16/h4-9,12-13,19,22-23H,10-11,14H2,1-3H3/p+1/b18-7?,22-9+
InChIKeyHVTURQWHKHRNEY-UCOKJAHUSA-O
XLogP3.11
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine
CID 70990505
4-[2-[(3-Fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine
CID 147856121
2-[(2-fluorophenyl)methoxy]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 63934959
2-[(2-fluorophenyl)methoxy]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63935363
2-[(2-fluorophenyl)methoxy]-N-(thiophen-2-ylmethyl)ethanamine
CID 63935769
2-[(2-fluorophenyl)methoxy]-N-(thiophen-2-ylmethyl)propan-1-amine
CID 63937189
N-[2-[(2-fluorophenyl)methoxy]ethyl]-1-thiophen-2-ylethanamine
CID 63937601
(2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine
CID 59085012
3-Phenylmethoxy-6-(thiophen-2-ylmethyl)-1,2-dihydropyridine
CID 70246135
3-Phenylmethoxy-6-thiophen-2-yl-1,2-dihydropyridine
CID 70251166
3-Methylimino-4-[2-[methyl(1-phenylethyl)amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine
CID 147077581
3-Methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine
CID 147322080

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium?
The IUPAC name of [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium (CID 163630641) is [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium.
What is the SMILES notation for [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium?
The canonical SMILES for [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium is [H]/N=C/C=C([NH2+]C)C(OCCN(C)Cc1cccc(F)c1)c1sccc1C.
What is the InChIKey of [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium?
The InChIKey is HVTURQWHKHRNEY-UCOKJAHUSA-O. The full InChI is InChI=1S/C20H26FN3OS/c1-15-8-12-26-20(15)19(18(23-2)7-9-22)25-11-10-24(3)14-16-5-4-6-17(21)13-16/h4-9,12-13,19,22-23H,10-11,14H2,1-3H3/p+1/b18-7?,22-9+.
What are the key properties of [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium?
[1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium has a molecular weight of 376.52 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium is sourced from PubChem (CID 163630641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).