N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide

C22H25ClN2O2 — CID 68772321

IUPACN-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O2/c1-3-4-13-24-21(26)20-18-7-5-6-8-19(18)22(27)25(20)14-15(2)16-9-11-17(23)12-10-16/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,26)
InChIKeyWUKUWTPQBFXVJN-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.56
Rot. Bonds7

About N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide

N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68772321) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68772321
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC NameN-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O2/c1-3-4-13-24-21(26)20-18-7-5-6-8-19(18)22(27)25(20)14-15(2)16-9-11-17(23)12-10-16/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,26)
InChIKeyWUKUWTPQBFXVJN-UHFFFAOYSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide (CID 68772321) is N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide is CCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is WUKUWTPQBFXVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-3-4-13-24-21(26)20-18-7-5-6-8-19(18)22(27)25(20)14-15(2)16-9-11-17(23)12-10-16/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide?
N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).