N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H18ClNO3 — CID 102872650

IUPACN-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(CCCl)C1CCC1
InChIInChI=1S/C15H18ClNO3/c16-8-9-17(11-4-3-5-11)15(18)14-10-19-12-6-1-2-7-13(12)20-14/h1-2,6-7,11,14H,3-5,8-10H2
InChIKeyYUQLGJDTJMFCIP-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.45
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 102872650) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID102872650
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(CCCl)C1CCC1
InChIInChI=1S/C15H18ClNO3/c16-8-9-17(11-4-3-5-11)15(18)14-10-19-12-6-1-2-7-13(12)20-14/h1-2,6-7,11,14H,3-5,8-10H2
InChIKeyYUQLGJDTJMFCIP-UHFFFAOYSA-N
XLogP2.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
CID 157116153
(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94134556
N-(3-aminopropyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43319305
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63391507
N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63395897
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121085294
N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134004472
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 102872650) is N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YUQLGJDTJMFCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-8-9-17(11-4-3-5-11)15(18)14-10-19-12-6-1-2-7-13(12)20-14/h1-2,6-7,11,14H,3-5,8-10H2.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 295.77 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 102872650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).