(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H21NO5 — CID 92677021

IUPAC(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C19H21NO5/c1-12(13-8-9-14(22-2)17(10-13)23-3)20-19(21)18-11-24-15-6-4-5-7-16(15)25-18/h4-10,12,18H,11H2,1-3H3,(H,20,21)/t12-,18-/m1/s1
InChIKeyJVMBZFBCIPQANA-KZULUSFZSA-N
MW343.38 g/mol
LogP2.72
Rot. Bonds5

About (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 92677021) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID92677021
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C19H21NO5/c1-12(13-8-9-14(22-2)17(10-13)23-3)20-19(21)18-11-24-15-6-4-5-7-16(15)25-18/h4-10,12,18H,11H2,1-3H3,(H,20,21)/t12-,18-/m1/s1
InChIKeyJVMBZFBCIPQANA-KZULUSFZSA-N
XLogP2.72
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38012735
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55638891
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
CID 1246375
(3R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38009451
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 92677021) is (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc([C@@H](C)NC(=O)[C@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JVMBZFBCIPQANA-KZULUSFZSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12(13-8-9-14(22-2)17(10-13)23-3)20-19(21)18-11-24-15-6-4-5-7-16(15)25-18/h4-10,12,18H,11H2,1-3H3,(H,20,21)/t12-,18-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 92677021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).