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

C24H28N2O5 — CID 2176129

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC
InChIInChI=1S/C24H28N2O5/c1-3-30-20-12-11-17(16-21(20)31-4-2)13-14-25-22(27)10-7-15-26-23(28)18-8-5-6-9-19(18)24(26)29/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3,(H,25,27)
InChIKeyFPBACZXPMOEEHU-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.22
Rot. Bonds11

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

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 2176129) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID2176129
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC
InChIInChI=1S/C24H28N2O5/c1-3-30-20-12-11-17(16-21(20)31-4-2)13-14-25-22(27)10-7-15-26-23(28)18-8-5-6-9-19(18)24(26)29/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3,(H,25,27)
InChIKeyFPBACZXPMOEEHU-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.22
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-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 2176129) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is FPBACZXPMOEEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-30-20-12-11-17(16-21(20)31-4-2)13-14-25-22(27)10-7-15-26-23(28)18-8-5-6-9-19(18)24(26)29/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 424.50 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 2176129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).