4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide

C17H25N3O3 — CID 110363934

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H25N3O3/c1-3-18(4-2)17(21)20-9-7-19(8-10-20)14-5-6-15-16(13-14)23-12-11-22-15/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyMSDFQBNMKWOCCY-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.04
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide (PubChem CID 110363934) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
PubChem CID110363934
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H25N3O3/c1-3-18(4-2)17(21)20-9-7-19(8-10-20)14-5-6-15-16(13-14)23-12-11-22-15/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyMSDFQBNMKWOCCY-UHFFFAOYSA-N
XLogP2.04
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
CID 2051756
4-(3-aminophenyl)-N,N-diethylpiperazine-1-carboxamide
CID 79153554
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103733
4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104385
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112475
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide (CID 110363934) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is MSDFQBNMKWOCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-18(4-2)17(21)20-9-7-19(8-10-20)14-5-6-15-16(13-14)23-12-11-22-15/h5-6,13H,3-4,7-12H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 110363934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).