1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine

C25H57N3O — CID 143283923

IUPAC1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine
SMILESCC.CC.CC1CC(C)CN(C)C1.CC1CCCCN1C.CNCC1CCCO1
InChIInChI=1S/C8H17N.C7H15N.C6H13NO.2C2H6/c1-7-4-8(2)6-9(3)5-7;1-7-5-3-4-6-8(7)2;1-7-5-6-3-2-4-8-6;2*1-2/h7-8H,4-6H2,1-3H3;7H,3-6H2,1-2H3;6-7H,2-5H2,1H3;2*1-2H3
InChIKeyCGKYYJPGNGABSH-UHFFFAOYSA-N
MW415.75 g/mol
LogP5.52
Rot. Bonds2

About 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine

1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine (PubChem CID 143283923) has the molecular formula C25H57N3O and a molecular weight of 415.75 g/mol. Its IUPAC name is 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine.

Molecular Properties

Compound Name1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine
PubChem CID143283923
Molecular FormulaC25H57N3O
Molecular Weight415.75 g/mol
Exact Mass415.45
IUPAC Name1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine
SMILESCC.CC.CC1CC(C)CN(C)C1.CC1CCCCN1C.CNCC1CCCO1
InChIInChI=1S/C8H17N.C7H15N.C6H13NO.2C2H6/c1-7-4-8(2)6-9(3)5-7;1-7-5-3-4-6-8(7)2;1-7-5-6-3-2-4-8-6;2*1-2/h7-8H,4-6H2,1-3H3;7H,3-6H2,1-2H3;6-7H,2-5H2,1H3;2*1-2H3
InChIKeyCGKYYJPGNGABSH-UHFFFAOYSA-N
XLogP5.52
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine?
The IUPAC name of 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine (CID 143283923) is 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine.
What is the SMILES notation for 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine?
The canonical SMILES for 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine is CC.CC.CC1CC(C)CN(C)C1.CC1CCCCN1C.CNCC1CCCO1.
What is the InChIKey of 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine?
The InChIKey is CGKYYJPGNGABSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C7H15N.C6H13NO.2C2H6/c1-7-4-8(2)6-9(3)5-7;1-7-5-3-4-6-8(7)2;1-7-5-6-3-2-4-8-6;2*1-2/h7-8H,4-6H2,1-3H3;7H,3-6H2,1-2H3;6-7H,2-5H2,1H3;2*1-2H3.
What are the key properties of 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine?
1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine has a molecular weight of 415.75 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpiperidine;ethane;N-methyl-1-(oxolan-2-yl)methanamine;1,3,5-trimethylpiperidine is sourced from PubChem (CID 143283923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).