4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H21NO6 — CID 119230148

IUPAC4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)NC2CCC(C(=O)O)CC2)cc2c1OCCO2
InChIInChI=1S/C17H21NO6/c1-22-13-8-11(9-14-15(13)24-7-6-23-14)16(19)18-12-4-2-10(3-5-12)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyNPTTUQFBPSXRGZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.84
Rot. Bonds4

About 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 119230148) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID119230148
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)NC2CCC(C(=O)O)CC2)cc2c1OCCO2
InChIInChI=1S/C17H21NO6/c1-22-13-8-11(9-14-15(13)24-7-6-23-14)16(19)18-12-4-2-10(3-5-12)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyNPTTUQFBPSXRGZ-UHFFFAOYSA-N
XLogP1.84
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
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-(aminomethyl)cyclopentyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119604984
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
(2R)-2-cyclopropyl-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 97337384
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062454
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
5-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 34748281
methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 160726810

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 119230148) is 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid is COc1cc(C(=O)NC2CCC(C(=O)O)CC2)cc2c1OCCO2.
What is the InChIKey of 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is NPTTUQFBPSXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-22-13-8-11(9-14-15(13)24-7-6-23-14)16(19)18-12-4-2-10(3-5-12)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).