bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone

C23H40N2O — CID 18963384

IUPACbis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone
SMILESCC1=C(C(=O)C2=C(C)N(CCC(C)C)CCC2)CCCN1CCC(C)C
InChIInChI=1S/C23H40N2O/c1-17(2)11-15-24-13-7-9-21(19(24)5)23(26)22-10-8-14-25(20(22)6)16-12-18(3)4/h17-18H,7-16H2,1-6H3
InChIKeyIIKJTMCNGBOCGS-UHFFFAOYSA-N
MW360.59 g/mol
LogP5.39
Rot. Bonds8

About bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone

bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone (PubChem CID 18963384) has the molecular formula C23H40N2O and a molecular weight of 360.59 g/mol. Its IUPAC name is bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone.

Molecular Properties

Compound Namebis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone
PubChem CID18963384
Molecular FormulaC23H40N2O
Molecular Weight360.59 g/mol
Exact Mass360.31
IUPAC Namebis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone
SMILESCC1=C(C(=O)C2=C(C)N(CCC(C)C)CCC2)CCCN1CCC(C)C
InChIInChI=1S/C23H40N2O/c1-17(2)11-15-24-13-7-9-21(19(24)5)23(26)22-10-8-14-25(20(22)6)16-12-18(3)4/h17-18H,7-16H2,1-6H3
InChIKeyIIKJTMCNGBOCGS-UHFFFAOYSA-N
XLogP5.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone
CID 18963357
7,7-Dimethyl-1,2,3,4,7,8-hexahydro-1-(3-methylbutyl)-quinoline-5(6H)-one
CID 18963387
1-[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]ethanone
CID 18963388
3-Butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
CID 23402617
5,6-Ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one
CID 23552352
3-[Bis(2-ethylhexyl)amino]cyclohex-2-en-1-one
CID 68505520
1,7-Dimethyl-2,3,4,6,7,8-hexahydroquinolin-5(1H)-one
CID 73554605
3-[Bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139719042
2-Methyl-3-piperidin-1-yl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139832424
3-[Ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane
CID 154691843
2-Methyl-3-piperidin-1-ylcyclohex-2-en-1-one
CID 164763419
Ethanone, 1-(1,4,5,6-tetrahydro-1,2-dimethyl-3-pyridinyl)-(9CI)
CID 13791617

Frequently Asked Questions

What is the IUPAC name of bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone?
The IUPAC name of bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone (CID 18963384) is bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone.
What is the SMILES notation for bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone?
The canonical SMILES for bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone is CC1=C(C(=O)C2=C(C)N(CCC(C)C)CCC2)CCCN1CCC(C)C.
What is the InChIKey of bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone?
The InChIKey is IIKJTMCNGBOCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O/c1-17(2)11-15-24-13-7-9-21(19(24)5)23(26)22-10-8-14-25(20(22)6)16-12-18(3)4/h17-18H,7-16H2,1-6H3.
What are the key properties of bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone?
bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone has a molecular weight of 360.59 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone is sourced from PubChem (CID 18963384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).