N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H21NO4 — CID 103774219

IUPACN-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NC1CCCC1CO
InChIInChI=1S/C16H21NO4/c1-10-15(21-14-8-3-2-7-13(14)20-10)16(19)17-12-6-4-5-11(12)9-18/h2-3,7-8,10-12,15,18H,4-6,9H2,1H3,(H,17,19)
InChIKeyDJZABPAJOZCUGX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.49
Rot. Bonds3

About N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 103774219) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID103774219
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NC1CCCC1CO
InChIInChI=1S/C16H21NO4/c1-10-15(21-14-8-3-2-7-13(14)20-10)16(19)17-12-6-4-5-11(12)9-18/h2-3,7-8,10-12,15,18H,4-6,9H2,1H3,(H,17,19)
InChIKeyDJZABPAJOZCUGX-UHFFFAOYSA-N
XLogP1.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
N-[2-(hydroxymethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103774164
N-[2-(hydroxymethyl)cyclopentyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103759058
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
(2R)-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 98869702
(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51729980
N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 119589875
N-[2-(hydroxymethyl)cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 103798575
[2-(cyclopentylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 47015863
(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41013836
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 103774219) is N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NC1CCCC1CO.
What is the InChIKey of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DJZABPAJOZCUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-15(21-14-8-3-2-7-13(14)20-10)16(19)17-12-6-4-5-11(12)9-18/h2-3,7-8,10-12,15,18H,4-6,9H2,1H3,(H,17,19).
What are the key properties of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 103774219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).