3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide

C26H34N4O4 — CID 70331545

IUPAC3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
SMILESC=C(Nc1cccc2c1C(=O)N(C(CC(=O)N(C)C)c1ccc(OC)c(OCC)c1)C2)N(C)C
InChIInChI=1S/C26H34N4O4/c1-8-34-23-14-18(12-13-22(23)33-7)21(15-24(31)29(5)6)30-16-19-10-9-11-20(25(19)26(30)32)27-17(2)28(3)4/h9-14,21,27H,2,8,15-16H2,1,3-7H3
InChIKeyBDHBYPRAUHFMLZ-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.71
Rot. Bonds10

About 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide

3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide (PubChem CID 70331545) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
PubChem CID70331545
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
SMILESC=C(Nc1cccc2c1C(=O)N(C(CC(=O)N(C)C)c1ccc(OC)c(OCC)c1)C2)N(C)C
InChIInChI=1S/C26H34N4O4/c1-8-34-23-14-18(12-13-22(23)33-7)21(15-24(31)29(5)6)30-16-19-10-9-11-20(25(19)26(30)32)27-17(2)28(3)4/h9-14,21,27H,2,8,15-16H2,1,3-7H3
InChIKeyBDHBYPRAUHFMLZ-UHFFFAOYSA-N
XLogP3.71
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
CID 69474028
[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-oxo-1H-isoindol-4-yl]carbamic acid;cyclopropane
CID 68953148
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 173102543
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
CID 159094651
tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate
CID 87298219
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
CID 161259513
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide (CID 70331545) is 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide is C=C(Nc1cccc2c1C(=O)N(C(CC(=O)N(C)C)c1ccc(OC)c(OCC)c1)C2)N(C)C.
What is the InChIKey of 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide?
The InChIKey is BDHBYPRAUHFMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-8-34-23-14-18(12-13-22(23)33-7)21(15-24(31)29(5)6)30-16-19-10-9-11-20(25(19)26(30)32)27-17(2)28(3)4/h9-14,21,27H,2,8,15-16H2,1,3-7H3.
What are the key properties of 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide?
3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide has a molecular weight of 466.58 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide is sourced from PubChem (CID 70331545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).