N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C16H22ClNO3 — CID 106117461

IUPACN-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C16H22ClNO3/c1-2-4-12(7-8-17)11-18-16(19)13-5-3-6-14-15(13)21-10-9-20-14/h3,5-6,12H,2,4,7-11H2,1H3,(H,18,19)
InChIKeyPEINYQQIRIVFDZ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 106117461) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID106117461
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C16H22ClNO3/c1-2-4-12(7-8-17)11-18-16(19)13-5-3-6-14-15(13)21-10-9-20-14/h3,5-6,12H,2,4,7-11H2,1H3,(H,18,19)
InChIKeyPEINYQQIRIVFDZ-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.23
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

2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
CID 65218612
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-[2-(2-chloroethyl)pentyl]-3-hydroxy-2-methylbenzamide
CID 106117621
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-[2-(2-chloroethyl)pentyl]-2-ethylbenzamide
CID 106117548
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666900
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 106117461) is N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CCCC(CCCl)CNC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is PEINYQQIRIVFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-4-12(7-8-17)11-18-16(19)13-5-3-6-14-15(13)21-10-9-20-14/h3,5-6,12H,2,4,7-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 106117461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).