(2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H23NO4 — CID 51866938

IUPAC(2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1
InChIInChI=1S/C20H23NO4/c1-14-8-10-16(11-9-14)23-13-12-21(3)20(22)19-15(2)24-17-6-4-5-7-18(17)25-19/h4-11,15,19H,12-13H2,1-3H3/t15-,19-/m0/s1
InChIKeyPQPPYQPSOOSYKO-KXBFYZLASA-N
MW341.41 g/mol
LogP3.06
Rot. Bonds5

About (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51866938) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51866938
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1
InChIInChI=1S/C20H23NO4/c1-14-8-10-16(11-9-14)23-13-12-21(3)20(22)19-15(2)24-17-6-4-5-7-18(17)25-19/h4-11,15,19H,12-13H2,1-3H3/t15-,19-/m0/s1
InChIKeyPQPPYQPSOOSYKO-KXBFYZLASA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46578162
4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid
CID 93310404
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
(2R,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]morpholine-3-carboxamide;hydrochloride
CID 120920116
2,2-dichloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 78818876
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
(4R)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 95415189
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
1-methyl-3-[(4-methylphenyl)methyl]-1-(2-phenoxyethyl)urea
CID 27517654
2-methyl-N-[2-(3-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43041216
N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119274400
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 54869918

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51866938) is (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(OCCN(C)C(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1.
What is the InChIKey of (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PQPPYQPSOOSYKO-KXBFYZLASA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-8-10-16(11-9-14)23-13-12-21(3)20(22)19-15(2)24-17-6-4-5-7-18(17)25-19/h4-11,15,19H,12-13H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51866938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).