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

C18H19NO5 — CID 94798691

IUPAC(3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C18H19NO5/c1-19(12-8-9-13(21-2)16(10-12)22-3)18(20)17-11-23-14-6-4-5-7-15(14)24-17/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKeyBINRFZVLZIOROQ-KRWDZBQOSA-N
MW329.35 g/mol
LogP2.51
Rot. Bonds4

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

(3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94798691) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94798691
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C18H19NO5/c1-19(12-8-9-13(21-2)16(10-12)22-3)18(20)17-11-23-14-6-4-5-7-15(14)24-17/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKeyBINRFZVLZIOROQ-KRWDZBQOSA-N
XLogP2.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
N-(3-aminophenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61295625
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
(3R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7697200
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
(5-chloro-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 65351116
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8840323
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188435
(3S)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174323
(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7860754
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 110700805

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94798691) is (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(N(C)C(=O)[C@@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BINRFZVLZIOROQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO5/c1-19(12-8-9-13(21-2)16(10-12)22-3)18(20)17-11-23-14-6-4-5-7-15(14)24-17/h4-10,17H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 329.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94798691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).