3-butyl-5,6-ditert-butyl-3,4-dihydropyridine

C17H31N — CID 59105252

IUPAC3-butyl-5,6-ditert-butyl-3,4-dihydropyridine
SMILESCCCCC1C=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H31N/c1-8-9-10-13-11-14(16(2,3)4)15(18-12-13)17(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeyCNTQGIPCCCOJHQ-UHFFFAOYSA-N
MW249.44 g/mol
LogP5.61
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine

3-butyl-5,6-ditert-butyl-3,4-dihydropyridine (PubChem CID 59105252) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-3,4-dihydropyridine
PubChem CID59105252
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name3-butyl-5,6-ditert-butyl-3,4-dihydropyridine
SMILESCCCCC1C=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H31N/c1-8-9-10-13-11-14(16(2,3)4)15(18-12-13)17(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeyCNTQGIPCCCOJHQ-UHFFFAOYSA-N
XLogP5.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-Dimethyl-6-octyl-3,4-dihydropyridine
CID 54387990
(2E,4E,6E,8E)-2,3,4,5,6,7,8-heptamethyl-N-(2-methylpropyl)-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6,8-tetraen-1-imine
CID 59146384
5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152619
4-Methyl-3,4,5,6,7,8-hexahydroquinoline
CID 89313200
4-ethyl-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine
CID 89509274
2,3,4,4,5,6-Hexamethyl-3-pentylpyridine
CID 89531806
1,4,5,7,8,8-Hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine
CID 91033383
(2Z)-4-methyl-2-(2-propylcyclohexylidene)-4,5-dihydro-3H-pyridine
CID 91043053
3,4,5,6-Tetraoctadecyl-3,4-dihydropyridine
CID 91805718
(2Z)-2-[1-(ethylideneamino)ethylidene]-6,6-dimethyldecan-1-imine
CID 122535939
6-Methyl-4,5-di(propan-2-yl)-3,4-dihydropyridine
CID 123694477
ethane;spiro[4,5,6,8-tetrahydro-3H-quinoline-7,1'-cyclopropane]
CID 142548989

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine?
The IUPAC name of 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine (CID 59105252) is 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine is CCCCC1C=NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine?
The InChIKey is CNTQGIPCCCOJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-8-9-10-13-11-14(16(2,3)4)15(18-12-13)17(5,6)7/h12-13H,8-11H2,1-7H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine?
3-butyl-5,6-ditert-butyl-3,4-dihydropyridine has a molecular weight of 249.44 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-3,4-dihydropyridine is sourced from PubChem (CID 59105252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).