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

C23H29N3O4 — CID 173102953

IUPAC2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1cc(C(CCN(C)C)N2C(=O)c3ccccc3C2C(N)=O)ccc1OC
InChIInChI=1S/C23H29N3O4/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)
InChIKeyQXNADPRIZNOQTB-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.77
Rot. Bonds9

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

2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 173102953) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID173102953
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1cc(C(CCN(C)C)N2C(=O)c3ccccc3C2C(N)=O)ccc1OC
InChIInChI=1S/C23H29N3O4/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)
InChIKeyQXNADPRIZNOQTB-UHFFFAOYSA-N
XLogP2.77
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide (CID 173102953) is 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide is CCOc1cc(C(CCN(C)C)N2C(=O)c3ccccc3C2C(N)=O)ccc1OC.
What is the InChIKey of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is QXNADPRIZNOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/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).
What are the key properties of 2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.77, 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 is sourced from PubChem (CID 173102953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).