3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline

C20H22N2O2S — CID 155537543

IUPAC3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCOc1cccc(NCc2ccc(CNc3cccc(OC)c3)s2)c1
InChIInChI=1S/C20H22N2O2S/c1-23-17-7-3-5-15(11-17)21-13-19-9-10-20(25-19)14-22-16-6-4-8-18(12-16)24-2/h3-12,21-22H,13-14H2,1-2H3
InChIKeyFTXJTGCEWXJZAR-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.99
Rot. Bonds8

About 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline

3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155537543) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
PubChem CID155537543
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCOc1cccc(NCc2ccc(CNc3cccc(OC)c3)s2)c1
InChIInChI=1S/C20H22N2O2S/c1-23-17-7-3-5-15(11-17)21-13-19-9-10-20(25-19)14-22-16-6-4-8-18(12-16)24-2/h3-12,21-22H,13-14H2,1-2H3
InChIKeyFTXJTGCEWXJZAR-UHFFFAOYSA-N
XLogP4.99
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155537543) is 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline is COc1cccc(NCc2ccc(CNc3cccc(OC)c3)s2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is FTXJTGCEWXJZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-23-17-7-3-5-15(11-17)21-13-19-9-10-20(25-19)14-22-16-6-4-8-18(12-16)24-2/h3-12,21-22H,13-14H2,1-2H3.
What are the key properties of 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline?
3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline has a molecular weight of 354.48 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155537543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).