3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline

C22H26N2S — CID 155514419

IUPAC3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCCc1cccc(NCc2ccc(CNc3cccc(CC)c3)s2)c1
InChIInChI=1S/C22H26N2S/c1-3-17-7-5-9-19(13-17)23-15-21-11-12-22(25-21)16-24-20-10-6-8-18(4-2)14-20/h5-14,23-24H,3-4,15-16H2,1-2H3
InChIKeyDOTYCMFDKGCTNM-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.10
Rot. Bonds8

About 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline

3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155514419) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
PubChem CID155514419
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCCc1cccc(NCc2ccc(CNc3cccc(CC)c3)s2)c1
InChIInChI=1S/C22H26N2S/c1-3-17-7-5-9-19(13-17)23-15-21-11-12-22(25-21)16-24-20-10-6-8-18(4-2)14-20/h5-14,23-24H,3-4,15-16H2,1-2H3
InChIKeyDOTYCMFDKGCTNM-UHFFFAOYSA-N
XLogP6.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155514419) is 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline is CCc1cccc(NCc2ccc(CNc3cccc(CC)c3)s2)c1.
What is the InChIKey of 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is DOTYCMFDKGCTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/c1-3-17-7-5-9-19(13-17)23-15-21-11-12-22(25-21)16-24-20-10-6-8-18(4-2)14-20/h5-14,23-24H,3-4,15-16H2,1-2H3.
What are the key properties of 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline?
3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline has a molecular weight of 350.53 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155514419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).