[4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane

C21H37NO2 — CID 168882151

IUPAC[4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane
SMILESC=C(CC)OCC1=CCN(C(=O)C2CCC(C)CC2)CC1.CCC
InChIInChI=1S/C18H29NO2.C3H8/c1-4-15(3)21-13-16-9-11-19(12-10-16)18(20)17-7-5-14(2)6-8-17;1-3-2/h9,14,17H,3-8,10-13H2,1-2H3;3H2,1-2H3
InChIKeyPVFJNFHTZVKYKQ-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.33
Rot. Bonds5

About [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane

[4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane (PubChem CID 168882151) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane.

Molecular Properties

Compound Name[4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane
PubChem CID168882151
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name[4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane
SMILESC=C(CC)OCC1=CCN(C(=O)C2CCC(C)CC2)CC1.CCC
InChIInChI=1S/C18H29NO2.C3H8/c1-4-15(3)21-13-16-9-11-19(12-10-16)18(20)17-7-5-14(2)6-8-17;1-3-2/h9,14,17H,3-8,10-13H2,1-2H3;3H2,1-2H3
InChIKeyPVFJNFHTZVKYKQ-UHFFFAOYSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane?
The IUPAC name of [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane (CID 168882151) is [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane.
What is the SMILES notation for [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane?
The canonical SMILES for [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane is C=C(CC)OCC1=CCN(C(=O)C2CCC(C)CC2)CC1.CCC.
What is the InChIKey of [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane?
The InChIKey is PVFJNFHTZVKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.C3H8/c1-4-15(3)21-13-16-9-11-19(12-10-16)18(20)17-7-5-14(2)6-8-17;1-3-2/h9,14,17H,3-8,10-13H2,1-2H3;3H2,1-2H3.
What are the key properties of [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane?
[4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane has a molecular weight of 335.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(but-1-en-2-yloxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-methylcyclohexyl)methanone;propane is sourced from PubChem (CID 168882151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).