N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline

C20H27NO2S — CID 53388360

IUPACN-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline
SMILESCOc1cccc(NCCC2(c3cccs3)CCOC(C)(C)C2)c1
InChIInChI=1S/C20H27NO2S/c1-19(2)15-20(10-12-23-19,18-8-5-13-24-18)9-11-21-16-6-4-7-17(14-16)22-3/h4-8,13-14,21H,9-12,15H2,1-3H3
InChIKeyFBMPZZFXBPBSFK-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.09
Rot. Bonds6

About N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline

N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline (PubChem CID 53388360) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline
PubChem CID53388360
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC NameN-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline
SMILESCOc1cccc(NCCC2(c3cccs3)CCOC(C)(C)C2)c1
InChIInChI=1S/C20H27NO2S/c1-19(2)15-20(10-12-23-19,18-8-5-13-24-18)9-11-21-16-6-4-7-17(14-16)22-3/h4-8,13-14,21H,9-12,15H2,1-3H3
InChIKeyFBMPZZFXBPBSFK-UHFFFAOYSA-N
XLogP5.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline (CID 53388360) is N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline is COc1cccc(NCCC2(c3cccs3)CCOC(C)(C)C2)c1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline?
The InChIKey is FBMPZZFXBPBSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-19(2)15-20(10-12-23-19,18-8-5-13-24-18)9-11-21-16-6-4-7-17(14-16)22-3/h4-8,13-14,21H,9-12,15H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline?
N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline has a molecular weight of 345.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-thiophen-2-yloxan-4-yl)ethyl]-3-methoxyaniline is sourced from PubChem (CID 53388360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).