N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C20H25NO4 — CID 86906952

IUPACN-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc2c1OCCO2
InChIInChI=1S/C20H25NO4/c1-23-16-9-15(10-17-19(16)25-3-2-24-17)20(22)21-18-13-5-11-4-12(7-13)8-14(18)6-11/h9-14,18H,2-8H2,1H3,(H,21,22)
InChIKeyQINBUIFKNUVNQR-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.02
Rot. Bonds3

About N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 86906952) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID86906952
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC NameN-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc2c1OCCO2
InChIInChI=1S/C20H25NO4/c1-23-16-9-15(10-17-19(16)25-3-2-24-17)20(22)21-18-13-5-11-4-12(7-13)8-14(18)6-11/h9-14,18H,2-8H2,1H3,(H,21,22)
InChIKeyQINBUIFKNUVNQR-UHFFFAOYSA-N
XLogP3.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230148
5-methoxy-N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51200423
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 160726810
N-[2-(aminomethyl)cyclopentyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119604984
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777302
5-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 34748281

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 86906952) is N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc2c1OCCO2.
What is the InChIKey of N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QINBUIFKNUVNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-23-16-9-15(10-17-19(16)25-3-2-24-17)20(22)21-18-13-5-11-4-12(7-13)8-14(18)6-11/h9-14,18H,2-8H2,1H3,(H,21,22).
What are the key properties of N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 343.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 86906952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).