1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine

C20H40N2 — CID 138580952

IUPAC1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine
SMILESCC1CN(C(C)(C)C)CCC1CC(C)(C)N1CCC[C@H](C)C1
InChIInChI=1S/C20H40N2/c1-16-9-8-11-22(14-16)20(6,7)13-18-10-12-21(15-17(18)2)19(3,4)5/h16-18H,8-15H2,1-7H3/t16-,17?,18?/m0/s1
InChIKeyYBHMKEWKORDWCA-AOCRQIFASA-N
MW308.55 g/mol
LogP4.64
Rot. Bonds3

About 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine

1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine (PubChem CID 138580952) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine
PubChem CID138580952
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC Name1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine
SMILESCC1CN(C(C)(C)C)CCC1CC(C)(C)N1CCC[C@H](C)C1
InChIInChI=1S/C20H40N2/c1-16-9-8-11-22(14-16)20(6,7)13-18-10-12-21(15-17(18)2)19(3,4)5/h16-18H,8-15H2,1-7H3/t16-,17?,18?/m0/s1
InChIKeyYBHMKEWKORDWCA-AOCRQIFASA-N
XLogP4.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine?
The IUPAC name of 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine (CID 138580952) is 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine.
What is the SMILES notation for 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine?
The canonical SMILES for 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine is CC1CN(C(C)(C)C)CCC1CC(C)(C)N1CCC[C@H](C)C1.
What is the InChIKey of 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine?
The InChIKey is YBHMKEWKORDWCA-AOCRQIFASA-N. The full InChI is InChI=1S/C20H40N2/c1-16-9-8-11-22(14-16)20(6,7)13-18-10-12-21(15-17(18)2)19(3,4)5/h16-18H,8-15H2,1-7H3/t16-,17?,18?/m0/s1.
What are the key properties of 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine?
1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine has a molecular weight of 308.55 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-4-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]piperidine is sourced from PubChem (CID 138580952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).