3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one

C19H28N2O4 — CID 70774796

IUPAC3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1Cc1cc2c(cc1OC)OCCO2
InChIInChI=1S/C19H28N2O4/c1-4-5-6-15-19(22)20(2)7-8-21(15)13-14-11-17-18(12-16(14)23-3)25-10-9-24-17/h11-12,15H,4-10,13H2,1-3H3
InChIKeyMWKYKDPVXPJTQW-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.30
Rot. Bonds6

About 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one

3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one (PubChem CID 70774796) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one
PubChem CID70774796
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1Cc1cc2c(cc1OC)OCCO2
InChIInChI=1S/C19H28N2O4/c1-4-5-6-15-19(22)20(2)7-8-21(15)13-14-11-17-18(12-16(14)23-3)25-10-9-24-17/h11-12,15H,4-10,13H2,1-3H3
InChIKeyMWKYKDPVXPJTQW-UHFFFAOYSA-N
XLogP2.30
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one?
The IUPAC name of 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one (CID 70774796) is 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one is CCCCC1C(=O)N(C)CCN1Cc1cc2c(cc1OC)OCCO2.
What is the InChIKey of 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one?
The InChIKey is MWKYKDPVXPJTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-5-6-15-19(22)20(2)7-8-21(15)13-14-11-17-18(12-16(14)23-3)25-10-9-24-17/h11-12,15H,4-10,13H2,1-3H3.
What are the key properties of 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one?
3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one has a molecular weight of 348.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 70774796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).