2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

C26H34N4O4 — CID 25099878

IUPAC2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)C)c(OC)c(N(C)C)c1
InChIInChI=1S/C26H34N4O4/c1-8-34-23-11-17-13-30(25(27)19(17)12-20(23)26(32)28-4)14-22(31)16-9-18(15(2)3)24(33-7)21(10-16)29(5)6/h9-12,15,27H,8,13-14H2,1-7H3,(H,28,32)/b27-25-
InChIKeyXBZQSNMSONRECL-RFBIWTDZSA-N
MW466.58 g/mol
LogP3.67
Rot. Bonds9

About 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 25099878) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID25099878
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)C)c(OC)c(N(C)C)c1
InChIInChI=1S/C26H34N4O4/c1-8-34-23-11-17-13-30(25(27)19(17)12-20(23)26(32)28-4)14-22(31)16-9-18(15(2)3)24(33-7)21(10-16)29(5)6/h9-12,15,27H,8,13-14H2,1-7H3,(H,28,32)/b27-25-
InChIKeyXBZQSNMSONRECL-RFBIWTDZSA-N
XLogP3.67
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide
CID 69458584
2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride
CID 67139447
2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25100655
6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67138861
2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25101716
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate
CID 87284724
2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 69459197
2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137369
2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67138392
2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67139928
2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
CID 67136954

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 25099878) is 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)C)c(OC)c(N(C)C)c1.
What is the InChIKey of 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is XBZQSNMSONRECL-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-8-34-23-11-17-13-30(25(27)19(17)12-20(23)26(32)28-4)14-22(31)16-9-18(15(2)3)24(33-7)21(10-16)29(5)6/h9-12,15,27H,8,13-14H2,1-7H3,(H,28,32)/b27-25-.
What are the key properties of 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 25099878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).