N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C22H24N2O5 — CID 1076057

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H24N2O5/c1-28-18-10-9-15(14-19(18)29-2)11-12-23-20(25)8-5-13-24-21(26)16-6-3-4-7-17(16)22(24)27/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H,23,25)
InChIKeyFRXOXWSWRBWCAH-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.44
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 1076057) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID1076057
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H24N2O5/c1-28-18-10-9-15(14-19(18)29-2)11-12-23-20(25)8-5-13-24-21(26)16-6-3-4-7-17(16)22(24)27/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H,23,25)
InChIKeyFRXOXWSWRBWCAH-UHFFFAOYSA-N
XLogP2.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 1076057) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is FRXOXWSWRBWCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-18-10-9-15(14-19(18)29-2)11-12-23-20(25)8-5-13-24-21(26)16-6-3-4-7-17(16)22(24)27/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 396.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 1076057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).