(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O3 — CID 30379318

IUPAC(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nccn1-c1ccccc1CNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H19N3O3/c1-14-21-10-11-23(14)16-7-3-2-6-15(16)12-22-20(24)19-13-25-17-8-4-5-9-18(17)26-19/h2-11,19H,12-13H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyINWNWYKYAUIJKD-LJQANCHMSA-N
MW349.39 g/mol
LogP2.64
Rot. Bonds4

About (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 30379318) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID30379318
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nccn1-c1ccccc1CNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H19N3O3/c1-14-21-10-11-23(14)16-7-3-2-6-15(16)12-22-20(24)19-13-25-17-8-4-5-9-18(17)26-19/h2-11,19H,12-13H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyINWNWYKYAUIJKD-LJQANCHMSA-N
XLogP2.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52506735
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 48734949
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56749217
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45248847
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79531291
1-methyl-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(2S)-2-morpholin-4-ylpropyl]urea
CID 126452651
(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 100659789
(3R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94353144
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305918
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 30379318) is (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nccn1-c1ccccc1CNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is INWNWYKYAUIJKD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-21-10-11-23(14)16-7-3-2-6-15(16)12-22-20(24)19-13-25-17-8-4-5-9-18(17)26-19/h2-11,19H,12-13H2,1H3,(H,22,24)/t19-/m1/s1.
What are the key properties of (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 30379318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).