1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone

C22H29N3O3 — CID 110827825

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone
SMILESCN(C)c1ccc(C(CNCC(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1
InChIInChI=1S/C22H29N3O3/c1-24(2)18-8-5-16(6-9-18)19(25(3)4)14-23-15-20(26)17-7-10-21-22(13-17)28-12-11-27-21/h5-10,13,19,23H,11-12,14-15H2,1-4H3
InChIKeyKKPXYEWMROFGDJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.60
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone (PubChem CID 110827825) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone
PubChem CID110827825
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone
SMILESCN(C)c1ccc(C(CNCC(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1
InChIInChI=1S/C22H29N3O3/c1-24(2)18-8-5-16(6-9-18)19(25(3)4)14-23-15-20(26)17-7-10-21-22(13-17)28-12-11-27-21/h5-10,13,19,23H,11-12,14-15H2,1-4H3
InChIKeyKKPXYEWMROFGDJ-UHFFFAOYSA-N
XLogP2.60
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 171976461
2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110827817
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110827798
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(3,4-dimethoxyphenyl)-2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]ethanone
CID 110830006
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7192204
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 60520260
1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]ethanone
CID 110827671

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone (CID 110827825) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone is CN(C)c1ccc(C(CNCC(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone?
The InChIKey is KKPXYEWMROFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(2)18-8-5-16(6-9-18)19(25(3)4)14-23-15-20(26)17-7-10-21-22(13-17)28-12-11-27-21/h5-10,13,19,23H,11-12,14-15H2,1-4H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone has a molecular weight of 383.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone is sourced from PubChem (CID 110827825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).