tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate

C20H29Cl2NO3 — CID 118673318

IUPACtert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate
SMILESCCN(CCC1(c2ccc(Cl)c(Cl)c2)CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29Cl2NO3/c1-5-23(18(24)26-19(2,3)4)11-8-20(9-12-25-13-10-20)15-6-7-16(21)17(22)14-15/h6-7,14H,5,8-13H2,1-4H3
InChIKeyWQAKBMJPVJZVSA-UHFFFAOYSA-N
MW402.36 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate (PubChem CID 118673318) has the molecular formula C20H29Cl2NO3 and a molecular weight of 402.36 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate
PubChem CID118673318
Molecular FormulaC20H29Cl2NO3
Molecular Weight402.36 g/mol
Exact Mass401.15
IUPAC Nametert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate
SMILESCCN(CCC1(c2ccc(Cl)c(Cl)c2)CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29Cl2NO3/c1-5-23(18(24)26-19(2,3)4)11-8-20(9-12-25-13-10-20)15-6-7-16(21)17(22)14-15/h6-7,14H,5,8-13H2,1-4H3
InChIKeyWQAKBMJPVJZVSA-UHFFFAOYSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate (CID 118673318) is tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate is CCN(CCC1(c2ccc(Cl)c(Cl)c2)CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate?
The InChIKey is WQAKBMJPVJZVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2NO3/c1-5-23(18(24)26-19(2,3)4)11-8-20(9-12-25-13-10-20)15-6-7-16(21)17(22)14-15/h6-7,14H,5,8-13H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate has a molecular weight of 402.36 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 118673318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).