2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H23NO3 — CID 46808058

IUPAC2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCC(NC(=O)C1Oc2ccccc2OC1C)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-9-16(15-10-5-4-6-11-15)21-20(22)19-14(2)23-17-12-7-8-13-18(17)24-19/h4-8,10-14,16,19H,3,9H2,1-2H3,(H,21,22)
InChIKeyMMMAWAALWFTQDK-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.87
Rot. Bonds5

About 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 46808058) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID46808058
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCC(NC(=O)C1Oc2ccccc2OC1C)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-9-16(15-10-5-4-6-11-15)21-20(22)19-14(2)23-17-12-7-8-13-18(17)24-19/h4-8,10-14,16,19H,3,9H2,1-2H3,(H,21,22)
InChIKeyMMMAWAALWFTQDK-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55501332
(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
CID 61136652
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
1-phenylbutylurea
CID 2852079
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
3-methyl-N-(1-phenylbutyl)pyrrolidine-2-carboxamide
CID 102778018
(2R)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913042
(2S)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913043
2-(2,6-dimethylmorpholin-4-yl)-N-(1-phenylbutyl)acetamide
CID 86908311
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 46808058) is 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCC(NC(=O)C1Oc2ccccc2OC1C)c1ccccc1.
What is the InChIKey of 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MMMAWAALWFTQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-9-16(15-10-5-4-6-11-15)21-20(22)19-14(2)23-17-12-7-8-13-18(17)24-19/h4-8,10-14,16,19H,3,9H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 46808058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).