1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

C20H26N2O4 — CID 128945541

IUPAC1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(CC2CC2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N2O4/c23-17(16-3-5-18-19(13-16)26-12-11-25-18)4-6-20(24)22-9-7-21(8-10-22)14-15-1-2-15/h3,5,13,15H,1-2,4,6-12,14H2
InChIKeyPHFDVIOEFDUUPK-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.97
Rot. Bonds6

About 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 128945541) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID128945541
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(CC2CC2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N2O4/c23-17(16-3-5-18-19(13-16)26-12-11-25-18)4-6-20(24)22-9-7-21(8-10-22)14-15-1-2-15/h3,5,13,15H,1-2,4,6-12,14H2
InChIKeyPHFDVIOEFDUUPK-UHFFFAOYSA-N
XLogP1.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 55359731
1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
CID 26797104
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide
CID 17397776
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione
CID 110344553
1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
CID 110304847
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
CID 51926959

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 128945541) is 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is O=C(CCC(=O)N1CCN(CC2CC2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is PHFDVIOEFDUUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-17(16-3-5-18-19(13-16)26-12-11-25-18)4-6-20(24)22-9-7-21(8-10-22)14-15-1-2-15/h3,5,13,15H,1-2,4,6-12,14H2.
What are the key properties of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 358.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 128945541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).