2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane

C21H32N2O2 — CID 142031482

IUPAC2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane
SMILESCC1=CCC=C(Oc2cnccc2NC(=O)C(C)(C)C)C=C1.CCC.[H][H]
InChIInChI=1S/C18H22N2O2.C3H8.H2/c1-13-6-5-7-14(9-8-13)22-16-12-19-11-10-15(16)20-17(21)18(2,3)4;1-3-2;/h6-12H,5H2,1-4H3,(H,19,20,21);3H2,1-2H3;1H
InChIKeyGQHZTEVOOHTYQA-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.90
Rot. Bonds3

About 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane

2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane (PubChem CID 142031482) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane
PubChem CID142031482
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane
SMILESCC1=CCC=C(Oc2cnccc2NC(=O)C(C)(C)C)C=C1.CCC.[H][H]
InChIInChI=1S/C18H22N2O2.C3H8.H2/c1-13-6-5-7-14(9-8-13)22-16-12-19-11-10-15(16)20-17(21)18(2,3)4;1-3-2;/h6-12H,5H2,1-4H3,(H,19,20,21);3H2,1-2H3;1H
InChIKeyGQHZTEVOOHTYQA-UHFFFAOYSA-N
XLogP5.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane?
The IUPAC name of 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane (CID 142031482) is 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane.
What is the SMILES notation for 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane?
The canonical SMILES for 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane is CC1=CCC=C(Oc2cnccc2NC(=O)C(C)(C)C)C=C1.CCC.[H][H].
What is the InChIKey of 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane?
The InChIKey is GQHZTEVOOHTYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C3H8.H2/c1-13-6-5-7-14(9-8-13)22-16-12-19-11-10-15(16)20-17(21)18(2,3)4;1-3-2;/h6-12H,5H2,1-4H3,(H,19,20,21);3H2,1-2H3;1H.
What are the key properties of 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane?
2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane has a molecular weight of 344.50 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane is sourced from PubChem (CID 142031482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).