2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride

C23H30ClN3O4 — CID 173102952

IUPAC2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
SMILESCCOc1cc(C(CCN(C)C)N2C(=O)c3ccccc3C2C(N)=O)ccc1OC.Cl
InChIInChI=1S/C23H29N3O4.ClH/c1-5-30-20-14-15(10-11-19(20)29-4)18(12-13-25(2)3)26-21(22(24)27)16-8-6-7-9-17(16)23(26)28;/h6-11,14,18,21H,5,12-13H2,1-4H3,(H2,24,27);1H
InChIKeyUFLGSWVVYJHSBV-UHFFFAOYSA-N
MW447.96 g/mol
LogP3.19
Rot. Bonds9

About 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride

2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride (PubChem CID 173102952) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
PubChem CID173102952
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
SMILESCCOc1cc(C(CCN(C)C)N2C(=O)c3ccccc3C2C(N)=O)ccc1OC.Cl
InChIInChI=1S/C23H29N3O4.ClH/c1-5-30-20-14-15(10-11-19(20)29-4)18(12-13-25(2)3)26-21(22(24)27)16-8-6-7-9-17(16)23(26)28;/h6-11,14,18,21H,5,12-13H2,1-4H3,(H2,24,27);1H
InChIKeyUFLGSWVVYJHSBV-UHFFFAOYSA-N
XLogP3.19
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 173102953
7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide
CID 173103087
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
CID 69474028
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 173120446
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide
CID 71172559
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-3-(3-oxo-1,2-dihydroisoindol-1-yl)propanamide
CID 87559322
3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate
CID 135370014
N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90718483

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
The IUPAC name of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride (CID 173102952) is 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride is CCOc1cc(C(CCN(C)C)N2C(=O)c3ccccc3C2C(N)=O)ccc1OC.Cl.
What is the InChIKey of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
The InChIKey is UFLGSWVVYJHSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.ClH/c1-5-30-20-14-15(10-11-19(20)29-4)18(12-13-25(2)3)26-21(22(24)27)16-8-6-7-9-17(16)23(26)28;/h6-11,14,18,21H,5,12-13H2,1-4H3,(H2,24,27);1H.
What are the key properties of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride has a molecular weight of 447.96 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride is sourced from PubChem (CID 173102952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).