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

C27H48N2O — CID 18963357

IUPACbis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone
SMILESCCCC1=C(C(=O)C2=C(CCC)N(CCC(C)C)CCC2)CCCN1CCC(C)C
InChIInChI=1S/C27H48N2O/c1-7-11-25-23(13-9-17-28(25)19-15-21(3)4)27(30)24-14-10-18-29(20-16-22(5)6)26(24)12-8-2/h21-22H,7-20H2,1-6H3
InChIKeyQUHCQOJRMLGIHV-UHFFFAOYSA-N
MW416.69 g/mol
LogP6.95
Rot. Bonds12

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

bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone (PubChem CID 18963357) has the molecular formula C27H48N2O and a molecular weight of 416.69 g/mol. Its IUPAC name is bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone.

Molecular Properties

Compound Namebis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone
PubChem CID18963357
Molecular FormulaC27H48N2O
Molecular Weight416.69 g/mol
Exact Mass416.38
IUPAC Namebis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone
SMILESCCCC1=C(C(=O)C2=C(CCC)N(CCC(C)C)CCC2)CCCN1CCC(C)C
InChIInChI=1S/C27H48N2O/c1-7-11-25-23(13-9-17-28(25)19-15-21(3)4)27(30)24-14-10-18-29(20-16-22(5)6)26(24)12-8-2/h21-22H,7-20H2,1-6H3
InChIKeyQUHCQOJRMLGIHV-UHFFFAOYSA-N
XLogP6.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone
CID 18963384
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[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone?
The IUPAC name of bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone (CID 18963357) is bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone.
What is the SMILES notation for bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone?
The canonical SMILES for bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone is CCCC1=C(C(=O)C2=C(CCC)N(CCC(C)C)CCC2)CCCN1CCC(C)C.
What is the InChIKey of bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone?
The InChIKey is QUHCQOJRMLGIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O/c1-7-11-25-23(13-9-17-28(25)19-15-21(3)4)27(30)24-14-10-18-29(20-16-22(5)6)26(24)12-8-2/h21-22H,7-20H2,1-6H3.
What are the key properties of bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone?
bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone has a molecular weight of 416.69 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone is sourced from PubChem (CID 18963357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).