2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride

C26H33ClN4O6 — CID 142655664

IUPAC2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride
SMILESCCOc1cc(CC(C(=O)N(C)C)N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)ccc1OC.Cl
InChIInChI=1S/C26H32N4O6.ClH/c1-7-36-21-14-16(11-12-20(21)35-6)13-19(25(33)29(4)5)30-24(32)17-9-8-10-18(23(17)26(30)34)27-22(31)15-28(2)3;/h8-12,14,19H,7,13,15H2,1-6H3,(H,27,31);1H
InChIKeyXWEUTAXKEBHGQQ-UHFFFAOYSA-N
MW533.03 g/mol
LogP2.31
Rot. Bonds10

About 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride

2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride (PubChem CID 142655664) has the molecular formula C26H33ClN4O6 and a molecular weight of 533.03 g/mol. Its IUPAC name is 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride
PubChem CID142655664
Molecular FormulaC26H33ClN4O6
Molecular Weight533.03 g/mol
Exact Mass532.21
IUPAC Name2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride
SMILESCCOc1cc(CC(C(=O)N(C)C)N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)ccc1OC.Cl
InChIInChI=1S/C26H32N4O6.ClH/c1-7-36-21-14-16(11-12-20(21)35-6)13-19(25(33)29(4)5)30-24(32)17-9-8-10-18(23(17)26(30)34)27-22(31)15-28(2)3;/h8-12,14,19H,7,13,15H2,1-6H3,(H,27,31);1H
InChIKeyXWEUTAXKEBHGQQ-UHFFFAOYSA-N
XLogP2.31
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate
CID 174686421
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate
CID 135370014
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride?
The IUPAC name of 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride (CID 142655664) is 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride?
The canonical SMILES for 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride is CCOc1cc(CC(C(=O)N(C)C)N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)ccc1OC.Cl.
What is the InChIKey of 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride?
The InChIKey is XWEUTAXKEBHGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6.ClH/c1-7-36-21-14-16(11-12-20(21)35-6)13-19(25(33)29(4)5)30-24(32)17-9-8-10-18(23(17)26(30)34)27-22(31)15-28(2)3;/h8-12,14,19H,7,13,15H2,1-6H3,(H,27,31);1H.
What are the key properties of 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride?
2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride has a molecular weight of 533.03 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride is sourced from PubChem (CID 142655664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).