[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium

C22H27N4O3+ — CID 7496139

IUPAC[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)[NH+](C)C)cc1
InChIInChI=1S/C22H26N4O3/c1-24(2)16-11-9-15(10-12-16)19(25(3)4)13-23-20(27)14-26-21(28)17-7-5-6-8-18(17)22(26)29/h5-12,19H,13-14H2,1-4H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyKCFRMYCPZQHIOU-LJQANCHMSA-O
MW395.48 g/mol
LogP0.35
Rot. Bonds7

About [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium (PubChem CID 7496139) has the molecular formula C22H27N4O3+ and a molecular weight of 395.48 g/mol. Its IUPAC name is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium
PubChem CID7496139
Molecular FormulaC22H27N4O3+
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)[NH+](C)C)cc1
InChIInChI=1S/C22H26N4O3/c1-24(2)16-11-9-15(10-12-16)19(25(3)4)13-23-20(27)14-26-21(28)17-7-5-6-8-18(17)22(26)29/h5-12,19H,13-14H2,1-4H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyKCFRMYCPZQHIOU-LJQANCHMSA-O
XLogP0.35
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7496142
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 90581492
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 8796440
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 8796434
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylpropyl)acetamide
CID 4828663
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 53215786
[(1S)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-1-carbonylamino)ethyl]-dimethylazanium
CID 7496006

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium (CID 7496139) is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium?
The InChIKey is KCFRMYCPZQHIOU-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26N4O3/c1-24(2)16-11-9-15(10-12-16)19(25(3)4)13-23-20(27)14-26-21(28)17-7-5-6-8-18(17)22(26)29/h5-12,19H,13-14H2,1-4H3,(H,23,27)/p+1/t19-/m1/s1.
What are the key properties of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium?
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium has a molecular weight of 395.48 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7496139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).