3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one

C18H23NOS — CID 46232276

IUPAC3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)N(CCC(=O)c1cccs1)Cc1ccccc1
InChIInChI=1S/C18H23NOS/c1-18(2,3)19(14-15-8-5-4-6-9-15)12-11-16(20)17-10-7-13-21-17/h4-10,13H,11-12,14H2,1-3H3
InChIKeyDREQJLKSXKOARQ-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.62
Rot. Bonds6

About 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one

3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one (PubChem CID 46232276) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one
PubChem CID46232276
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)N(CCC(=O)c1cccs1)Cc1ccccc1
InChIInChI=1S/C18H23NOS/c1-18(2,3)19(14-15-8-5-4-6-9-15)12-11-16(20)17-10-7-13-21-17/h4-10,13H,11-12,14H2,1-3H3
InChIKeyDREQJLKSXKOARQ-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one (CID 46232276) is 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one is CC(C)(C)N(CCC(=O)c1cccs1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one?
The InChIKey is DREQJLKSXKOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-18(2,3)19(14-15-8-5-4-6-9-15)12-11-16(20)17-10-7-13-21-17/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one?
3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one has a molecular weight of 301.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(tert-butyl)amino]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 46232276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).