2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

C21H25ClN2O3 — CID 9043821

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C21H25ClN2O3/c1-13-7-14(2)20(15(3)8-13)23-19(25)12-24(4)11-16-9-17(22)21-18(10-16)26-5-6-27-21/h7-10H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyPJCXBNKVMNYVRX-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.11
Rot. Bonds5

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 9043821) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID9043821
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C21H25ClN2O3/c1-13-7-14(2)20(15(3)8-13)23-19(25)12-24(4)11-16-9-17(22)21-18(10-16)26-5-6-27-21/h7-10H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyPJCXBNKVMNYVRX-UHFFFAOYSA-N
XLogP4.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide with MolForge

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9186397
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 8748478
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46664322
2-[[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 17412017
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 112821394
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9038972
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 46614779
2-[methyl(naphthalen-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9261630
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9428640
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (CID 9043821) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN(C)Cc2cc(Cl)c3c(c2)OCCO3)c(C)c1.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is PJCXBNKVMNYVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-13-7-14(2)20(15(3)8-13)23-19(25)12-24(4)11-16-9-17(22)21-18(10-16)26-5-6-27-21/h7-10H,5-6,11-12H2,1-4H3,(H,23,25).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 388.90 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 9043821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).