N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide

C21H23N3O6 — CID 90521977

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C(=O)c2ccoc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N3O6/c25-19(20(26)23-16-1-2-17-18(11-16)30-10-9-29-17)22-12-14-3-6-24(7-4-14)21(27)15-5-8-28-13-15/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2,(H,22,25)(H,23,26)
InChIKeyAXVCNNKDMXFIKT-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.66
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide (PubChem CID 90521977) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide
PubChem CID90521977
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C(=O)c2ccoc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N3O6/c25-19(20(26)23-16-1-2-17-18(11-16)30-10-9-29-17)22-12-14-3-6-24(7-4-14)21(27)15-5-8-28-13-15/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2,(H,22,25)(H,23,26)
InChIKeyAXVCNNKDMXFIKT-UHFFFAOYSA-N
XLogP1.66
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 121107619
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 90521938
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107855
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 90521933
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121110131
N'-(1,3-benzodioxol-5-yl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263494
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 90521979
4-bromo-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]benzamide
CID 90521806
1-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-3-propylurea
CID 90522000
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 55566755
2-(cyclopropylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
CID 119669227

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide (CID 90521977) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide is O=C(NCC1CCN(C(=O)c2ccoc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is AXVCNNKDMXFIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-19(20(26)23-16-1-2-17-18(11-16)30-10-9-29-17)22-12-14-3-6-24(7-4-14)21(27)15-5-8-28-13-15/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2,(H,22,25)(H,23,26).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 413.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 90521977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).