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

C16H18N2O4 — CID 86913663

IUPACN-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC2(C#N)CCCC2)cc2c1OCCO2
InChIInChI=1S/C16H18N2O4/c1-20-12-8-11(9-13-14(12)22-7-6-21-13)15(19)18-16(10-17)4-2-3-5-16/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyCEICDCDLYMSYGN-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.03
Rot. Bonds3

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

N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 86913663) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID86913663
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC2(C#N)CCCC2)cc2c1OCCO2
InChIInChI=1S/C16H18N2O4/c1-20-12-8-11(9-13-14(12)22-7-6-21-13)15(19)18-16(10-17)4-2-3-5-16/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyCEICDCDLYMSYGN-UHFFFAOYSA-N
XLogP2.03
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062336
N-(1-cyanocycloheptyl)-4-fluoro-3-methoxybenzamide
CID 81041266
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 61120527
5-methoxy-N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51200423
N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86906952
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
(2R)-2-cyclopropyl-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 97337384

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 86913663) is N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NC2(C#N)CCCC2)cc2c1OCCO2.
What is the InChIKey of N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is CEICDCDLYMSYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-20-12-8-11(9-13-14(12)22-7-6-21-13)15(19)18-16(10-17)4-2-3-5-16/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 86913663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).