1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine

C17H33N3 — CID 178000176

IUPAC1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine
SMILESC=C(CN1CCN(CN2CCC(C)CC2)CC1)C(C)C
InChIInChI=1S/C17H33N3/c1-15(2)17(4)13-18-9-11-20(12-10-18)14-19-7-5-16(3)6-8-19/h15-16H,4-14H2,1-3H3
InChIKeyBIIGNRMKEYDXCA-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.51
Rot. Bonds5

About 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine

1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine (PubChem CID 178000176) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine
PubChem CID178000176
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine
SMILESC=C(CN1CCN(CN2CCC(C)CC2)CC1)C(C)C
InChIInChI=1S/C17H33N3/c1-15(2)17(4)13-18-9-11-20(12-10-18)14-19-7-5-16(3)6-8-19/h15-16H,4-14H2,1-3H3
InChIKeyBIIGNRMKEYDXCA-UHFFFAOYSA-N
XLogP2.51
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine?
The IUPAC name of 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine (CID 178000176) is 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine.
What is the SMILES notation for 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine?
The canonical SMILES for 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine is C=C(CN1CCN(CN2CCC(C)CC2)CC1)C(C)C.
What is the InChIKey of 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine?
The InChIKey is BIIGNRMKEYDXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-15(2)17(4)13-18-9-11-20(12-10-18)14-19-7-5-16(3)6-8-19/h15-16H,4-14H2,1-3H3.
What are the key properties of 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine?
1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine has a molecular weight of 279.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine is sourced from PubChem (CID 178000176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).