(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride

C22H22Cl3NO6 — CID 157116153

IUPAC(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1COc2ccccc2O1.O=C([C@H]1COc2ccccc2O1)N(CCCl)CCCl
InChIInChI=1S/C13H15Cl2NO3.C9H7ClO3/c14-5-7-16(8-6-15)13(17)12-9-18-10-3-1-2-4-11(10)19-12;10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,12H,5-9H2;1-4,8H,5H2/t12-;8-/m11/s1
InChIKeyAHKUSHYXRSNFRJ-VTSZJYDFSA-N
MW502.78 g/mol
LogP3.72
Rot. Bonds6

About (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride

(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride (PubChem CID 157116153) has the molecular formula C22H22Cl3NO6 and a molecular weight of 502.78 g/mol. Its IUPAC name is (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride.

Molecular Properties

Compound Name(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
PubChem CID157116153
Molecular FormulaC22H22Cl3NO6
Molecular Weight502.78 g/mol
Exact Mass501.05
IUPAC Name(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1COc2ccccc2O1.O=C([C@H]1COc2ccccc2O1)N(CCCl)CCCl
InChIInChI=1S/C13H15Cl2NO3.C9H7ClO3/c14-5-7-16(8-6-15)13(17)12-9-18-10-3-1-2-4-11(10)19-12;10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,12H,5-9H2;1-4,8H,5H2/t12-;8-/m11/s1
InChIKeyAHKUSHYXRSNFRJ-VTSZJYDFSA-N
XLogP3.72
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.78
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63395897
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-(2-aminoethyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 120886335
N-(3-aminopropyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43319305
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94134556
(3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41118382
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride?
The IUPAC name of (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) is (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride.
What is the SMILES notation for (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride?
The canonical SMILES for (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride is O=C(Cl)[C@H]1COc2ccccc2O1.O=C([C@H]1COc2ccccc2O1)N(CCCl)CCCl.
What is the InChIKey of (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride?
The InChIKey is AHKUSHYXRSNFRJ-VTSZJYDFSA-N. The full InChI is InChI=1S/C13H15Cl2NO3.C9H7ClO3/c14-5-7-16(8-6-15)13(17)12-9-18-10-3-1-2-4-11(10)19-12;10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,12H,5-9H2;1-4,8H,5H2/t12-;8-/m11/s1.
What are the key properties of (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride?
(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride has a molecular weight of 502.78 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride is sourced from PubChem (CID 157116153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).