2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide

C24H24N4O5 — CID 45494964

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)NCCc4cnc[nH]4)cc3C2=O)cc1OC
InChIInChI=1S/C24H24N4O5/c1-32-20-6-3-15(11-21(20)33-2)8-10-28-23(30)18-5-4-16(12-19(18)24(28)31)22(29)26-9-7-17-13-25-14-27-17/h3-6,11-14H,7-10H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyROJXHEGEJNEUGN-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.24
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide

2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 45494964) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID45494964
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)NCCc4cnc[nH]4)cc3C2=O)cc1OC
InChIInChI=1S/C24H24N4O5/c1-32-20-6-3-15(11-21(20)33-2)8-10-28-23(30)18-5-4-16(12-19(18)24(28)31)22(29)26-9-7-17-13-25-14-27-17/h3-6,11-14H,7-10H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyROJXHEGEJNEUGN-UHFFFAOYSA-N
XLogP2.24
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 39377648
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26777955
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17171639
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26826321
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
CID 17341663
N-[2-(4-fluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9210461
4-(hydroxymethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231177
N-[(4-carbamoylphenyl)methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766212
4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
CID 29132287
2-butyl-N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 27756862
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 45494964) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide is COc1ccc(CCN2C(=O)c3ccc(C(=O)NCCc4cnc[nH]4)cc3C2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ROJXHEGEJNEUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-32-20-6-3-15(11-21(20)33-2)8-10-28-23(30)18-5-4-16(12-19(18)24(28)31)22(29)26-9-7-17-13-25-14-27-17/h3-6,11-14H,7-10H2,1-2H3,(H,25,27)(H,26,29).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 45494964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).