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

C20H26FN3OS — CID 147856121

IUPAC4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine
SMILESC/N=C(\C=CN)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/h4-9,12-13,19H,10-11,14,22H2,1-3H3/b9-7?,23-18+
InChIKeyLDTQFOZKULVVHV-FINWVTPWSA-N
MW375.51 g/mol
LogP3.93
Rot. Bonds9

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

4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine (PubChem CID 147856121) has the molecular formula C20H26FN3OS and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine.

Molecular Properties

Compound Name4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine
PubChem CID147856121
Molecular FormulaC20H26FN3OS
Molecular Weight375.51 g/mol
Exact Mass375.18
IUPAC Name4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine
SMILESC/N=C(\C=CN)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/h4-9,12-13,19H,10-11,14,22H2,1-3H3/b9-7?,23-18+
InChIKeyLDTQFOZKULVVHV-FINWVTPWSA-N
XLogP3.93
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(3-Fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium
CID 163630641
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
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 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine?
The IUPAC name of 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine (CID 147856121) is 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine.
What is the SMILES notation for 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine?
The canonical SMILES for 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine is C/N=C(\C=CN)C(OCCN(C)Cc1cccc(F)c1)c1sccc1C.
What is the InChIKey of 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine?
The InChIKey is LDTQFOZKULVVHV-FINWVTPWSA-N. 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/h4-9,12-13,19H,10-11,14,22H2,1-3H3/b9-7?,23-18+.
What are the key properties of 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine?
4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine has a molecular weight of 375.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy]-3-methylimino-4-(3-methylthiophen-2-yl)but-1-en-1-amine is sourced from PubChem (CID 147856121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).