3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C18H33N3O — CID 45246852

IUPAC3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC/C=C(\C)CN1CCCC(CCC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C18H33N3O/c1-4-16(2)14-20-9-5-6-17(15-20)7-8-18(22)21-12-10-19(3)11-13-21/h4,17H,5-15H2,1-3H3/b16-4+
InChIKeyRQVNVVWLGDSAHS-AYSLTRBKSA-N
MW307.48 g/mol
LogP2.22
Rot. Bonds5

About 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 45246852) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID45246852
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC/C=C(\C)CN1CCCC(CCC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C18H33N3O/c1-4-16(2)14-20-9-5-6-17(15-20)7-8-18(22)21-12-10-19(3)11-13-21/h4,17H,5-15H2,1-3H3/b16-4+
InChIKeyRQVNVVWLGDSAHS-AYSLTRBKSA-N
XLogP2.22
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.22
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 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 45246852) is 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is C/C=C(\C)CN1CCCC(CCC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is RQVNVVWLGDSAHS-AYSLTRBKSA-N. The full InChI is InChI=1S/C18H33N3O/c1-4-16(2)14-20-9-5-6-17(15-20)7-8-18(22)21-12-10-19(3)11-13-21/h4,17H,5-15H2,1-3H3/b16-4+.
What are the key properties of 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 307.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 45246852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).