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

C16H20ClNO3 — CID 114306810

IUPACN-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1CCCC1CCl)C1COc2ccccc2O1
InChIInChI=1S/C16H20ClNO3/c17-8-11-4-3-5-12(11)9-18-16(19)15-10-20-13-6-1-2-7-14(13)21-15/h1-2,6-7,11-12,15H,3-5,8-10H2,(H,18,19)
InChIKeyKDNRINZEYUFOPU-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.60
Rot. Bonds4

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

N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 114306810) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID114306810
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC NameN-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1CCCC1CCl)C1COc2ccccc2O1
InChIInChI=1S/C16H20ClNO3/c17-8-11-4-3-5-12(11)9-18-16(19)15-10-20-13-6-1-2-7-14(13)21-15/h1-2,6-7,11-12,15H,3-5,8-10H2,(H,18,19)
InChIKeyKDNRINZEYUFOPU-UHFFFAOYSA-N
XLogP2.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92662175
N-[(4-methylpiperidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114955639
N-[2-(hydroxymethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103774164
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 102872650
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 114306810) is N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC1CCCC1CCl)C1COc2ccccc2O1.
What is the InChIKey of N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KDNRINZEYUFOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-8-11-4-3-5-12(11)9-18-16(19)15-10-20-13-6-1-2-7-14(13)21-15/h1-2,6-7,11-12,15H,3-5,8-10H2,(H,18,19).
What are the key properties of N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 309.79 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 114306810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).