N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H17NO4 — CID 8777041

IUPACN-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCc2ccccc2)cc2c1OCCO2
InChIInChI=1S/C17H17NO4/c1-20-14-9-13(10-15-16(14)22-8-7-21-15)17(19)18-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,18,19)
InChIKeyCPUQVDUZYACMGI-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.40
Rot. Bonds4

About N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 8777041) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID8777041
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC NameN-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCc2ccccc2)cc2c1OCCO2
InChIInChI=1S/C17H17NO4/c1-20-14-9-13(10-15-16(14)22-8-7-21-15)17(19)18-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,18,19)
InChIKeyCPUQVDUZYACMGI-UHFFFAOYSA-N
XLogP2.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548233
5-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17472806
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
5-methoxy-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55800919
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24549096
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 8777041) is N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCc2ccccc2)cc2c1OCCO2.
What is the InChIKey of N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is CPUQVDUZYACMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-14-9-13(10-15-16(14)22-8-7-21-15)17(19)18-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,18,19).
What are the key properties of N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 8777041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).