N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H21N3O4 — CID 135097372

IUPACN-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(CCO)Cc1nc[nH]c1C)OCCO2
InChIInChI=1S/C17H21N3O4/c1-11-7-15-16(24-6-5-23-15)8-13(11)17(22)20(3-4-21)9-14-12(2)18-10-19-14/h7-8,10,21H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyOCZYITQPGSSJBG-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.43
Rot. Bonds5

About N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135097372) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135097372
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(CCO)Cc1nc[nH]c1C)OCCO2
InChIInChI=1S/C17H21N3O4/c1-11-7-15-16(24-6-5-23-15)8-13(11)17(22)20(3-4-21)9-14-12(2)18-10-19-14/h7-8,10,21H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyOCZYITQPGSSJBG-UHFFFAOYSA-N
XLogP1.43
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
CID 135092744
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
N-[2-(dimethylamino)ethyl]-4-fluoro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
CID 135120852
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
CID 135100516
2-[2,3-dihydro-1-benzofuran-5-ylmethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]ethanol
CID 135119953
4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide
CID 135098463
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
CID 135112310
N-[2-(dimethylamino)ethyl]-5-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]thiophene-2-carboxamide
CID 135105751
2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
CID 135105196
N-[2-(dimethylamino)ethyl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethoxy)benzamide
CID 135101944
6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62749058
N-(2-hydroxyethyl)-2-(2-methylbenzimidazol-1-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]propanamide
CID 135116618

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135097372) is N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc2c(cc1C(=O)N(CCO)Cc1nc[nH]c1C)OCCO2.
What is the InChIKey of N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OCZYITQPGSSJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-7-15-16(24-6-5-23-15)8-13(11)17(22)20(3-4-21)9-14-12(2)18-10-19-14/h7-8,10,21H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-7-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135097372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).