N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide

C24H30N2O4 — CID 4120603

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C2c3ccccc3C(=O)N2CCC(C)C)cc1OC
InChIInChI=1S/C24H30N2O4/c1-16(2)12-14-26-22(18-7-5-6-8-19(18)24(26)28)23(27)25-13-11-17-9-10-20(29-3)21(15-17)30-4/h5-10,15-16,22H,11-14H2,1-4H3,(H,25,27)
InChIKeyTXRPWRNYODXBCV-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.61
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 4120603) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID4120603
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C2c3ccccc3C(=O)N2CCC(C)C)cc1OC
InChIInChI=1S/C24H30N2O4/c1-16(2)12-14-26-22(18-7-5-6-8-19(18)24(26)28)23(27)25-13-11-17-9-10-20(29-3)21(15-17)30-4/h5-10,15-16,22H,11-14H2,1-4H3,(H,25,27)
InChIKeyTXRPWRNYODXBCV-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide (CID 4120603) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide is COc1ccc(CCNC(=O)C2c3ccccc3C(=O)N2CCC(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is TXRPWRNYODXBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16(2)12-14-26-22(18-7-5-6-8-19(18)24(26)28)23(27)25-13-11-17-9-10-20(29-3)21(15-17)30-4/h5-10,15-16,22H,11-14H2,1-4H3,(H,25,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 4120603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).