tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate

C22H29N3O2 — CID 165153021

IUPACtert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cn1)c1cccnc1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)25(20-10-7-13-23-15-20)16-19-12-11-18(14-24-19)17-8-5-4-6-9-17/h7,10-15,17H,4-6,8-9,16H2,1-3H3
InChIKeyMYZJQTXOWSFZGF-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate

tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate (PubChem CID 165153021) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate
PubChem CID165153021
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nametert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cn1)c1cccnc1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)25(20-10-7-13-23-15-20)16-19-12-11-18(14-24-19)17-8-5-4-6-9-17/h7,10-15,17H,4-6,8-9,16H2,1-3H3
InChIKeyMYZJQTXOWSFZGF-UHFFFAOYSA-N
XLogP5.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate?
The IUPAC name of tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate (CID 165153021) is tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cn1)c1cccnc1.
What is the InChIKey of tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate?
The InChIKey is MYZJQTXOWSFZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)25(20-10-7-13-23-15-20)16-19-12-11-18(14-24-19)17-8-5-4-6-9-17/h7,10-15,17H,4-6,8-9,16H2,1-3H3.
What are the key properties of tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate?
tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate has a molecular weight of 367.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate is sourced from PubChem (CID 165153021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).