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

C23H28N2O4 — CID 41023984

IUPAC(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H28N2O4/c1-24(2)18-11-9-17(10-12-18)14-25(15-19-6-5-13-27-19)23(26)22-16-28-20-7-3-4-8-21(20)29-22/h3-4,7-12,19,22H,5-6,13-16H2,1-2H3/t19-,22+/m0/s1
InChIKeyPXXUEQXBJHRGJF-SIKLNZKXSA-N
MW396.49 g/mol
LogP3.10
Rot. Bonds6

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

(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41023984) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41023984
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H28N2O4/c1-24(2)18-11-9-17(10-12-18)14-25(15-19-6-5-13-27-19)23(26)22-16-28-20-7-3-4-8-21(20)29-22/h3-4,7-12,19,22H,5-6,13-16H2,1-2H3/t19-,22+/m0/s1
InChIKeyPXXUEQXBJHRGJF-SIKLNZKXSA-N
XLogP3.10
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41023982
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
N-[[4-(dimethylamino)phenyl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 19118894
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 35526797
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 9153527
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35526794
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 55437830
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 51177762
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 95283628

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41023984) is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PXXUEQXBJHRGJF-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-24(2)18-11-9-17(10-12-18)14-25(15-19-6-5-13-27-19)23(26)22-16-28-20-7-3-4-8-21(20)29-22/h3-4,7-12,19,22H,5-6,13-16H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41023984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).