1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one

C17H24N2O3 — CID 143176133

IUPAC1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CC2=CCC3=C(C=C2)OCO3)CC1C
InChIInChI=1S/C17H24N2O3/c1-3-17(20)19-9-8-18(10-13(19)2)11-14-4-6-15-16(7-5-14)22-12-21-15/h4-6,13H,3,7-12H2,1-2H3
InChIKeyXFSDJUCRNPLTQB-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.03
Rot. Bonds3

About 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one

1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 143176133) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID143176133
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CC2=CCC3=C(C=C2)OCO3)CC1C
InChIInChI=1S/C17H24N2O3/c1-3-17(20)19-9-8-18(10-13(19)2)11-14-4-6-15-16(7-5-14)22-12-21-15/h4-6,13H,3,7-12H2,1-2H3
InChIKeyXFSDJUCRNPLTQB-UHFFFAOYSA-N
XLogP2.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one (CID 143176133) is 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(CC2=CCC3=C(C=C2)OCO3)CC1C.
What is the InChIKey of 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is XFSDJUCRNPLTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-17(20)19-9-8-18(10-13(19)2)11-14-4-6-15-16(7-5-14)22-12-21-15/h4-6,13H,3,7-12H2,1-2H3.
What are the key properties of 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one?
1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8H-cyclohepta[d][1,3]dioxol-6-ylmethyl)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 143176133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).