N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H21NO3 — CID 4212192

IUPACN-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C(=O)C1COc2ccccc2O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-24(23(25)21-16-26-19-14-8-9-15-20(19)27-21)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3
InChIKeyHYVRJMIWTKPMDW-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.07
Rot. Bonds4

About N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4212192) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4212192
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC NameN-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C(=O)C1COc2ccccc2O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-24(23(25)21-16-26-19-14-8-9-15-20(19)27-21)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3
InChIKeyHYVRJMIWTKPMDW-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzhydryl-N-methyloxirane-2-carboxamide
CID 154879943
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8798310
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
N-methyl-N-(1-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51232488

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4212192) is N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C(=O)C1COc2ccccc2O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HYVRJMIWTKPMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-24(23(25)21-16-26-19-14-8-9-15-20(19)27-21)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3.
What are the key properties of N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4212192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).