4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline

C22H26N2S — CID 155512840

IUPAC4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline
SMILESCCc1ccc(NCc2cscc2CNc2ccc(CC)cc2)cc1
InChIInChI=1S/C22H26N2S/c1-3-17-5-9-21(10-6-17)23-13-19-15-25-16-20(19)14-24-22-11-7-18(4-2)8-12-22/h5-12,15-16,23-24H,3-4,13-14H2,1-2H3
InChIKeyJYXJCSCPBCKOIQ-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.10
Rot. Bonds8

About 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline

4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline (PubChem CID 155512840) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline
PubChem CID155512840
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline
SMILESCCc1ccc(NCc2cscc2CNc2ccc(CC)cc2)cc1
InChIInChI=1S/C22H26N2S/c1-3-17-5-9-21(10-6-17)23-13-19-15-25-16-20(19)14-24-22-11-7-18(4-2)8-12-22/h5-12,15-16,23-24H,3-4,13-14H2,1-2H3
InChIKeyJYXJCSCPBCKOIQ-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline?
The IUPAC name of 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline (CID 155512840) is 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline.
What is the SMILES notation for 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline?
The canonical SMILES for 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline is CCc1ccc(NCc2cscc2CNc2ccc(CC)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline?
The InChIKey is JYXJCSCPBCKOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/c1-3-17-5-9-21(10-6-17)23-13-19-15-25-16-20(19)14-24-22-11-7-18(4-2)8-12-22/h5-12,15-16,23-24H,3-4,13-14H2,1-2H3.
What are the key properties of 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline?
4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-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 4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline is sourced from PubChem (CID 155512840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).