N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H21N3O3 — CID 42782261

IUPACN-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ccnc1CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O3/c1-23-10-9-22-20(23)15-24(14-16-5-3-2-4-6-16)21(25)17-7-8-18-19(13-17)27-12-11-26-18/h2-10,13H,11-12,14-15H2,1H3
InChIKeyPYWNPYYKZGJBEC-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.03
Rot. Bonds5

About N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 42782261) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID42782261
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ccnc1CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O3/c1-23-10-9-22-20(23)15-24(14-16-5-3-2-4-6-16)21(25)17-7-8-18-19(13-17)27-12-11-26-18/h2-10,13H,11-12,14-15H2,1H3
InChIKeyPYWNPYYKZGJBEC-UHFFFAOYSA-N
XLogP3.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-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-[(1-methylimidazol-2-yl)methyl]-N-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 42782275
N-benzyl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028436
N-benzyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028376
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134027547
N-(3-aminopropyl)-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 120648747
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide
CID 42784645
N-[(1-methylimidazol-2-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 42780924
N-[(1-methylimidazol-2-yl)methyl]-N-(2-methylpropyl)quinoline-6-carboxamide
CID 42793535
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 3400775
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55334437
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
CID 63650376

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 42782261) is N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cn1ccnc1CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is PYWNPYYKZGJBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23-10-9-22-20(23)15-24(14-16-5-3-2-4-6-16)21(25)17-7-8-18-19(13-17)27-12-11-26-18/h2-10,13H,11-12,14-15H2,1H3.
What are the key properties of N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 42782261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).