2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide

C23H26N2O5 — CID 55677457

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
SMILESCCOc1ccc(CNC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C23H26N2O5/c1-5-30-18-11-10-15(12-19(18)29-4)13-24-21(26)20(14(2)3)25-22(27)16-8-6-7-9-17(16)23(25)28/h6-12,14,20H,5,13H2,1-4H3,(H,24,26)
InChIKeyHVCLJNCBEORRRP-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.03
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide

2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide (PubChem CID 55677457) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
PubChem CID55677457
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
SMILESCCOc1ccc(CNC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C23H26N2O5/c1-5-30-18-11-10-15(12-19(18)29-4)13-24-21(26)20(14(2)3)25-22(27)16-8-6-7-9-17(16)23(25)28/h6-12,14,20H,5,13H2,1-4H3,(H,24,26)
InChIKeyHVCLJNCBEORRRP-UHFFFAOYSA-N
XLogP3.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 55659737
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42885190
2-(1,3-dioxoisoindol-2-yl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide
CID 55783917
4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide
CID 108766226
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 981255
3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38383800
(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865055
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430394
N-[(3,4-diethoxyphenyl)methyl]-2-(2-ethylphenoxy)propanamide
CID 43907670
1-[(3,4-diethoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 100747631

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide (CID 55677457) is 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide is CCOc1ccc(CNC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide?
The InChIKey is HVCLJNCBEORRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-30-18-11-10-15(12-19(18)29-4)13-24-21(26)20(14(2)3)25-22(27)16-8-6-7-9-17(16)23(25)28/h6-12,14,20H,5,13H2,1-4H3,(H,24,26).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide has a molecular weight of 410.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 55677457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).