7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H27NO5 — CID 133268819

IUPAC7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C20H27NO5/c1-13(2)4-7-24-17-5-6-23-12-16(17)21-20(22)15-11-19-18(10-14(15)3)25-8-9-26-19/h4,10-11,16-17H,5-9,12H2,1-3H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyOILWRWLVXKTDQB-DLBZAZTESA-N
MW361.44 g/mol
LogP2.64
Rot. Bonds5

About 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 133268819) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID133268819
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C20H27NO5/c1-13(2)4-7-24-17-5-6-23-12-16(17)21-20(22)15-11-19-18(10-14(15)3)25-8-9-26-19/h4,10-11,16-17H,5-9,12H2,1-3H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyOILWRWLVXKTDQB-DLBZAZTESA-N
XLogP2.64
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-1,5-dimethyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-oxopyridine-3-carboxamide
CID 91781826
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91770717
5,7-dimethyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 91797859
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 91767668
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
CID 133267850
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
CID 91786755
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 133260459
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 133267808

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 133268819) is 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cc2c(cc1C)OCCO2.
What is the InChIKey of 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OILWRWLVXKTDQB-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27NO5/c1-13(2)4-7-24-17-5-6-23-12-16(17)21-20(22)15-11-19-18(10-14(15)3)25-8-9-26-19/h4,10-11,16-17H,5-9,12H2,1-3H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 133268819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).