N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C14H18ClNO3 — CID 114147402

IUPACN-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(Cl)CCCNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C14H18ClNO3/c1-10(15)4-3-7-16-14(17)11-5-2-6-12-13(11)19-9-8-18-12/h2,5-6,10H,3-4,7-9H2,1H3,(H,16,17)
InChIKeyBTDZFBITZTWQHK-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.60
Rot. Bonds5

About N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 114147402) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID114147402
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC NameN-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(Cl)CCCNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C14H18ClNO3/c1-10(15)4-3-7-16-14(17)11-5-2-6-12-13(11)19-9-8-18-12/h2,5-6,10H,3-4,7-9H2,1H3,(H,16,17)
InChIKeyBTDZFBITZTWQHK-UHFFFAOYSA-N
XLogP2.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107848624
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
2,3-dichloro-N-(4-chloropentyl)benzamide
CID 106129757
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 114147402) is N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(Cl)CCCNC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is BTDZFBITZTWQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-10(15)4-3-7-16-14(17)11-5-2-6-12-13(11)19-9-8-18-12/h2,5-6,10H,3-4,7-9H2,1H3,(H,16,17).
What are the key properties of N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 283.75 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 114147402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).