(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H23NO3 — CID 93241067

IUPAC(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CCCNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C
InChIInChI=1S/C16H23NO3/c1-11(2)7-6-10-17-16(18)15-12(3)19-13-8-4-5-9-14(13)20-15/h4-5,8-9,11-12,15H,6-7,10H2,1-3H3,(H,17,18)/t12-,15+/m1/s1
InChIKeyWCUOGYOFQBKPMC-DOMZBBRYSA-N
MW277.36 g/mol
LogP2.77
Rot. Bonds5

About (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 93241067) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID93241067
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CCCNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C
InChIInChI=1S/C16H23NO3/c1-11(2)7-6-10-17-16(18)15-12(3)19-13-8-4-5-9-14(13)20-15/h4-5,8-9,11-12,15H,6-7,10H2,1-3H3,(H,17,18)/t12-,15+/m1/s1
InChIKeyWCUOGYOFQBKPMC-DOMZBBRYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
N-(3-hydroxy-4-methoxybutyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103877542
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027
(2S,3R)-N-[2-(ethylsulfonylamino)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38423536
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
CID 79468465
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94182707
(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52535053
(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94066775
(2S,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886615
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 93241067) is (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)CCCNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C.
What is the InChIKey of (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WCUOGYOFQBKPMC-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)7-6-10-17-16(18)15-12(3)19-13-8-4-5-9-14(13)20-15/h4-5,8-9,11-12,15H,6-7,10H2,1-3H3,(H,17,18)/t12-,15+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 277.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 93241067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).