tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate

C20H29ClN2O3 — CID 91527951

IUPACtert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate
SMILESCCCCC(CCN(C)C(=O)OC(C)(C)C)Oc1cc(Cl)ccc1C#N
InChIInChI=1S/C20H29ClN2O3/c1-6-7-8-17(11-12-23(5)19(24)26-20(2,3)4)25-18-13-16(21)10-9-15(18)14-22/h9-10,13,17H,6-8,11-12H2,1-5H3
InChIKeyYEEXGBDBZVDGFH-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate

tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate (PubChem CID 91527951) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate
PubChem CID91527951
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate
SMILESCCCCC(CCN(C)C(=O)OC(C)(C)C)Oc1cc(Cl)ccc1C#N
InChIInChI=1S/C20H29ClN2O3/c1-6-7-8-17(11-12-23(5)19(24)26-20(2,3)4)25-18-13-16(21)10-9-15(18)14-22/h9-10,13,17H,6-8,11-12H2,1-5H3
InChIKeyYEEXGBDBZVDGFH-UHFFFAOYSA-N
XLogP5.41
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate (CID 91527951) is tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate is CCCCC(CCN(C)C(=O)OC(C)(C)C)Oc1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate?
The InChIKey is YEEXGBDBZVDGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-6-7-8-17(11-12-23(5)19(24)26-20(2,3)4)25-18-13-16(21)10-9-15(18)14-22/h9-10,13,17H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate?
tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate has a molecular weight of 380.92 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate is sourced from PubChem (CID 91527951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).