3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide

C25H33N3O5 — CID 158557147

IUPAC3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide
SMILESCCCCc1c(O)c(C(=O)NC)cc(C(=O)N2Cc3ccc(OCCN(C)C)cc3C2)c1O
InChIInChI=1S/C25H33N3O5/c1-5-6-7-19-22(29)20(24(31)26-2)13-21(23(19)30)25(32)28-14-16-8-9-18(12-17(16)15-28)33-11-10-27(3)4/h8-9,12-13,29-30H,5-7,10-11,14-15H2,1-4H3,(H,26,31)
InChIKeyHQKXKGBZTONMKP-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.90
Rot. Bonds9

About 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide

3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide (PubChem CID 158557147) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound Name3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide
PubChem CID158557147
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide
SMILESCCCCc1c(O)c(C(=O)NC)cc(C(=O)N2Cc3ccc(OCCN(C)C)cc3C2)c1O
InChIInChI=1S/C25H33N3O5/c1-5-6-7-19-22(29)20(24(31)26-2)13-21(23(19)30)25(32)28-14-16-8-9-18(12-17(16)15-28)33-11-10-27(3)4/h8-9,12-13,29-30H,5-7,10-11,14-15H2,1-4H3,(H,26,31)
InChIKeyHQKXKGBZTONMKP-UHFFFAOYSA-N
XLogP2.90
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide
CID 59614091
N-butyl-2,4-dihydroxy-N-methyl-5-(5-propoxy-1,3-dihydroisoindole-2-carbonyl)benzamide
CID 143771279
1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
CID 143771227
5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 59614009
5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 59614069
2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 59614105
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 135960018
N-[1-(4-butoxyphenyl)cyclopropyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 176600583
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554838
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
CID 140554941
N,N-dimethyl-3-[[2-(methylaminomethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propan-1-amine
CID 142171757
[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 154431320

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide?
The IUPAC name of 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide (CID 158557147) is 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide is CCCCc1c(O)c(C(=O)NC)cc(C(=O)N2Cc3ccc(OCCN(C)C)cc3C2)c1O.
What is the InChIKey of 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide?
The InChIKey is HQKXKGBZTONMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-5-6-7-19-22(29)20(24(31)26-2)13-21(23(19)30)25(32)28-14-16-8-9-18(12-17(16)15-28)33-11-10-27(3)4/h8-9,12-13,29-30H,5-7,10-11,14-15H2,1-4H3,(H,26,31).
What are the key properties of 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide?
3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 455.56 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 158557147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).