tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate

C20H34N2O2S — CID 113248837

IUPACtert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate
SMILESCC(CC1CCCCCN1C(=O)OC(C)(C)C)NCCc1cccs1
InChIInChI=1S/C20H34N2O2S/c1-16(21-12-11-18-10-8-14-25-18)15-17-9-6-5-7-13-22(17)19(23)24-20(2,3)4/h8,10,14,16-17,21H,5-7,9,11-13,15H2,1-4H3
InChIKeyPHDAHYZJNDVZQL-UHFFFAOYSA-N
MW366.57 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate

tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate (PubChem CID 113248837) has the molecular formula C20H34N2O2S and a molecular weight of 366.57 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate
PubChem CID113248837
Molecular FormulaC20H34N2O2S
Molecular Weight366.57 g/mol
Exact Mass366.23
IUPAC Nametert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate
SMILESCC(CC1CCCCCN1C(=O)OC(C)(C)C)NCCc1cccs1
InChIInChI=1S/C20H34N2O2S/c1-16(21-12-11-18-10-8-14-25-18)15-17-9-6-5-7-13-22(17)19(23)24-20(2,3)4/h8,10,14,16-17,21H,5-7,9,11-13,15H2,1-4H3
InChIKeyPHDAHYZJNDVZQL-UHFFFAOYSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate (CID 113248837) is tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate is CC(CC1CCCCCN1C(=O)OC(C)(C)C)NCCc1cccs1.
What is the InChIKey of tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate?
The InChIKey is PHDAHYZJNDVZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2S/c1-16(21-12-11-18-10-8-14-25-18)15-17-9-6-5-7-13-22(17)19(23)24-20(2,3)4/h8,10,14,16-17,21H,5-7,9,11-13,15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate?
tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate has a molecular weight of 366.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate is sourced from PubChem (CID 113248837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).