3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine

C20H27N3OS — CID 147322080

IUPAC3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine
SMILESC/N=C(\C=CN)C(OCCN(C)Cc1cccc(C)c1)c1cccs1
InChIInChI=1S/C20H27N3OS/c1-16-6-4-7-17(14-16)15-23(3)11-12-24-20(18(22-2)9-10-21)19-8-5-13-25-19/h4-10,13-14,20H,11-12,15,21H2,1-3H3/b10-9?,22-18+
InChIKeyXNRAXZNJEDEDML-VGKXQUQSSA-N
MW357.52 g/mol
LogP3.79
Rot. Bonds9

About 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine

3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine (PubChem CID 147322080) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine.

Molecular Properties

Compound Name3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine
PubChem CID147322080
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine
SMILESC/N=C(\C=CN)C(OCCN(C)Cc1cccc(C)c1)c1cccs1
InChIInChI=1S/C20H27N3OS/c1-16-6-4-7-17(14-16)15-23(3)11-12-24-20(18(22-2)9-10-21)19-8-5-13-25-19/h4-10,13-14,20H,11-12,15,21H2,1-3H3/b10-9?,22-18+
InChIKeyXNRAXZNJEDEDML-VGKXQUQSSA-N
XLogP3.79
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine?
The IUPAC name of 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine (CID 147322080) is 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine.
What is the SMILES notation for 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine?
The canonical SMILES for 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine is C/N=C(\C=CN)C(OCCN(C)Cc1cccc(C)c1)c1cccs1.
What is the InChIKey of 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine?
The InChIKey is XNRAXZNJEDEDML-VGKXQUQSSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-16-6-4-7-17(14-16)15-23(3)11-12-24-20(18(22-2)9-10-21)19-8-5-13-25-19/h4-10,13-14,20H,11-12,15,21H2,1-3H3/b10-9?,22-18+.
What are the key properties of 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine?
3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine has a molecular weight of 357.52 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimino-4-[2-[methyl-[(3-methylphenyl)methyl]amino]ethoxy]-4-thiophen-2-ylbut-1-en-1-amine is sourced from PubChem (CID 147322080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).