3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine

C22H37NO — CID 166963379

IUPAC3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine
SMILESCCCOC1=C(C)CCC(C2=CCC(C)CN2CC(C)CCC)=C1
InChIInChI=1S/C22H37NO/c1-6-8-17(3)15-23-16-18(4)9-12-21(23)20-11-10-19(5)22(14-20)24-13-7-2/h12,14,17-18H,6-11,13,15-16H2,1-5H3
InChIKeyUVFKVSKRRUMBTD-UHFFFAOYSA-N
MW331.54 g/mol
LogP6.07
Rot. Bonds8

About 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine

3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine (PubChem CID 166963379) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine
PubChem CID166963379
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine
SMILESCCCOC1=C(C)CCC(C2=CCC(C)CN2CC(C)CCC)=C1
InChIInChI=1S/C22H37NO/c1-6-8-17(3)15-23-16-18(4)9-12-21(23)20-11-10-19(5)22(14-20)24-13-7-2/h12,14,17-18H,6-11,13,15-16H2,1-5H3
InChIKeyUVFKVSKRRUMBTD-UHFFFAOYSA-N
XLogP6.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine?
The IUPAC name of 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine (CID 166963379) is 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine?
The canonical SMILES for 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine is CCCOC1=C(C)CCC(C2=CCC(C)CN2CC(C)CCC)=C1.
What is the InChIKey of 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine?
The InChIKey is UVFKVSKRRUMBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-6-8-17(3)15-23-16-18(4)9-12-21(23)20-11-10-19(5)22(14-20)24-13-7-2/h12,14,17-18H,6-11,13,15-16H2,1-5H3.
What are the key properties of 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine?
3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine has a molecular weight of 331.54 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 166963379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).