(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H19N3O3 — CID 94182707

IUPAC(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H19N3O3/c1-12-15(22-14-6-3-2-5-13(14)21-12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-12,15H,4,7,9H2,1H3,(H,18,20)/t12-,15+/m1/s1
InChIKeyUKYGQUCXUQBXMD-DOMZBBRYSA-N
MW301.35 g/mol
LogP1.62
Rot. Bonds5

About (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94182707) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94182707
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H19N3O3/c1-12-15(22-14-6-3-2-5-13(14)21-12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-12,15H,4,7,9H2,1H3,(H,18,20)/t12-,15+/m1/s1
InChIKeyUKYGQUCXUQBXMD-DOMZBBRYSA-N
XLogP1.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-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

N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43070906
N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
CID 4637422
N-(3-imidazol-1-ylpropyl)-2,2-diphenylpropanamide
CID 2947951
N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61324510
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027
2-(dimethylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 110463562
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614
N-(3-imidazol-1-ylpropyl)-2-methyl-2-phenylpropanamide
CID 110463413
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129
N-(3-imidazol-1-ylpropyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925993
2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71805251
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111270261

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94182707) is (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCCn1ccnc1.
What is the InChIKey of (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UKYGQUCXUQBXMD-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12-15(22-14-6-3-2-5-13(14)21-12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-12,15H,4,7,9H2,1H3,(H,18,20)/t12-,15+/m1/s1.
What are the key properties of (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94182707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).