2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one

C15H21ClN2O3 — CID 4879542

IUPAC2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(OC)c(NC(C)C(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10(15(19)18-6-4-5-7-18)17-12-8-11(16)13(20-2)9-14(12)21-3/h8-10,17H,4-7H2,1-3H3
InChIKeyQUKANIWDDDSLSA-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.78
Rot. Bonds5

About 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one

2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 4879542) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID4879542
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(OC)c(NC(C)C(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10(15(19)18-6-4-5-7-18)17-12-8-11(16)13(20-2)9-14(12)21-3/h8-10,17H,4-7H2,1-3H3
InChIKeyQUKANIWDDDSLSA-UHFFFAOYSA-N
XLogP2.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 4879542) is 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one is COc1cc(OC)c(NC(C)C(=O)N2CCCC2)cc1Cl.
What is the InChIKey of 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QUKANIWDDDSLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(15(19)18-6-4-5-7-18)17-12-8-11(16)13(20-2)9-14(12)21-3/h8-10,17H,4-7H2,1-3H3.
What are the key properties of 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 312.80 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 4879542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).