4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C24H27NO6 — CID 3658083

IUPAC4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1
InChIInChI=1S/C24H27NO6/c26-10-4-5-11-28-23-14-19(18-8-9-20-21(12-18)30-16-29-20)13-22(31-23)24(27)25-15-17-6-2-1-3-7-17/h1-3,6-9,12-13,19,23,26H,4-5,10-11,14-16H2,(H,25,27)
InChIKeyZNMXAZGJBVGHTM-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.23
Rot. Bonds9

About 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3658083) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3658083
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1
InChIInChI=1S/C24H27NO6/c26-10-4-5-11-28-23-14-19(18-8-9-20-21(12-18)30-16-29-20)13-22(31-23)24(27)25-15-17-6-2-1-3-7-17/h1-3,6-9,12-13,19,23,26H,4-5,10-11,14-16H2,(H,25,27)
InChIKeyZNMXAZGJBVGHTM-UHFFFAOYSA-N
XLogP3.23
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760582
4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4127964
(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789428
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669373
(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672029
4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3479328
(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670365
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902826
(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669381
N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4080092
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667209
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 3658083) is 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ZNMXAZGJBVGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c26-10-4-5-11-28-23-14-19(18-8-9-20-21(12-18)30-16-29-20)13-22(31-23)24(27)25-15-17-6-2-1-3-7-17/h1-3,6-9,12-13,19,23,26H,4-5,10-11,14-16H2,(H,25,27).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3658083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).