3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide

C27H42N2O4 — CID 121323600

IUPAC3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide
SMILESCCCCCC(CCC)C1CC(=O)N(c2ccc(CCC(=O)NCCOCCC)cc2)C1=O
InChIInChI=1S/C27H42N2O4/c1-4-7-8-10-22(9-5-2)24-20-26(31)29(27(24)32)23-14-11-21(12-15-23)13-16-25(30)28-17-19-33-18-6-3/h11-12,14-15,22,24H,4-10,13,16-20H2,1-3H3,(H,28,30)
InChIKeySYZNDGUEIMETDZ-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.04
Rot. Bonds16

About 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide

3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide (PubChem CID 121323600) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide.

Molecular Properties

Compound Name3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide
PubChem CID121323600
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide
SMILESCCCCCC(CCC)C1CC(=O)N(c2ccc(CCC(=O)NCCOCCC)cc2)C1=O
InChIInChI=1S/C27H42N2O4/c1-4-7-8-10-22(9-5-2)24-20-26(31)29(27(24)32)23-14-11-21(12-15-23)13-16-25(30)28-17-19-33-18-6-3/h11-12,14-15,22,24H,4-10,13,16-20H2,1-3H3,(H,28,30)
InChIKeySYZNDGUEIMETDZ-UHFFFAOYSA-N
XLogP5.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide?
The IUPAC name of 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide (CID 121323600) is 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide.
What is the SMILES notation for 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide?
The canonical SMILES for 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide is CCCCCC(CCC)C1CC(=O)N(c2ccc(CCC(=O)NCCOCCC)cc2)C1=O.
What is the InChIKey of 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide?
The InChIKey is SYZNDGUEIMETDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-4-7-8-10-22(9-5-2)24-20-26(31)29(27(24)32)23-14-11-21(12-15-23)13-16-25(30)28-17-19-33-18-6-3/h11-12,14-15,22,24H,4-10,13,16-20H2,1-3H3,(H,28,30).
What are the key properties of 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide?
3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide has a molecular weight of 458.64 g/mol, XLogP of 5.04, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide is sourced from PubChem (CID 121323600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).