1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one

C19H35N3O — CID 122150806

IUPAC1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one
SMILESC=CCC1N(C(=O)CCN2CCN(CC)CC2)CCCC1(C)C
InChIInChI=1S/C19H35N3O/c1-5-8-17-19(3,4)10-7-11-22(17)18(23)9-12-21-15-13-20(6-2)14-16-21/h5,17H,1,6-16H2,2-4H3
InChIKeyDPTBMDUEMVZKKG-UHFFFAOYSA-N
MW321.51 g/mol
LogP2.61
Rot. Bonds6

About 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one

1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 122150806) has the molecular formula C19H35N3O and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID122150806
Molecular FormulaC19H35N3O
Molecular Weight321.51 g/mol
Exact Mass321.28
IUPAC Name1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one
SMILESC=CCC1N(C(=O)CCN2CCN(CC)CC2)CCCC1(C)C
InChIInChI=1S/C19H35N3O/c1-5-8-17-19(3,4)10-7-11-22(17)18(23)9-12-21-15-13-20(6-2)14-16-21/h5,17H,1,6-16H2,2-4H3
InChIKeyDPTBMDUEMVZKKG-UHFFFAOYSA-N
XLogP2.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 52.61
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-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one (CID 122150806) is 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one is C=CCC1N(C(=O)CCN2CCN(CC)CC2)CCCC1(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is DPTBMDUEMVZKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O/c1-5-8-17-19(3,4)10-7-11-22(17)18(23)9-12-21-15-13-20(6-2)14-16-21/h5,17H,1,6-16H2,2-4H3.
What are the key properties of 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one?
1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 321.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 122150806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).