(1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C15H29N3 — CID 142307768

IUPAC(1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCN1CCC(N2C[C@@H]3C[C@H]2CN3C)CC1
InChIInChI=1S/C15H29N3/c1-3-4-7-17-8-5-13(6-9-17)18-12-14-10-15(18)11-16(14)2/h13-15H,3-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyGOQCMDNKLLKISP-GJZGRUSLSA-N
MW251.42 g/mol
LogP1.64
Rot. Bonds4

About (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 142307768) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID142307768
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name(1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCN1CCC(N2C[C@@H]3C[C@H]2CN3C)CC1
InChIInChI=1S/C15H29N3/c1-3-4-7-17-8-5-13(6-9-17)18-12-14-10-15(18)11-16(14)2/h13-15H,3-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyGOQCMDNKLLKISP-GJZGRUSLSA-N
XLogP1.64
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperazine, 1-(1-ethyl-4-piperidinyl)-4-methyl-(9CI)
CID 784238
(1S,4S)-2-(2-fluoroethyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 170049197
1-Methyl-4-(1-methylpiperidin-4-yl)piperazine
CID 758244
Piperazine, 1-ethyl-4-(1-methyl-4-piperidinyl)-(9CI)
CID 784447
Piperazine, 1-ethyl-4-(1-ethyl-4-piperidinyl)-(9CI)
CID 2846296
2-Butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 17972145
1-(1-Methylpyrrolidin-3-yl)piperidine
CID 18722890
2-Methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 18731886
2,5-Di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 20754508
2,5-Bis(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 20800744
2,5-Ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 21028231
7-(1-Methylpiperidin-4-yl)-7-azabicyclo[2.2.1]heptane
CID 23395569

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 142307768) is (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CCCCN1CCC(N2C[C@@H]3C[C@H]2CN3C)CC1.
What is the InChIKey of (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is GOQCMDNKLLKISP-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H29N3/c1-3-4-7-17-8-5-13(6-9-17)18-12-14-10-15(18)11-16(14)2/h13-15H,3-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 251.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 142307768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).