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

C16H22ClNO3 — CID 63395897

IUPACN-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC)N(CCCl)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H22ClNO3/c1-3-12(4-2)18(10-9-17)16(19)15-11-20-13-7-5-6-8-14(13)21-15/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyXYUYLAXCHJZEFU-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.08
Rot. Bonds6

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

N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 63395897) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID63395897
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC)N(CCCl)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H22ClNO3/c1-3-12(4-2)18(10-9-17)16(19)15-11-20-13-7-5-6-8-14(13)21-15/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyXYUYLAXCHJZEFU-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.08
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

N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 102872650
(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
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7814973
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4212192
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 63395897) is N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCC(CC)N(CCCl)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XYUYLAXCHJZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-12(4-2)18(10-9-17)16(19)15-11-20-13-7-5-6-8-14(13)21-15/h5-8,12,15H,3-4,9-11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 63395897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).