2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide

C15H19Cl3N2O — CID 11573849

IUPAC2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide
SMILESCC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H19Cl3N2O/c1-9(2)15(21)20(11-5-6-19-7-11)8-10-3-4-12(16)14(18)13(10)17/h3-4,9,11,19H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyFFWMVMYKTQEBAE-NSHDSACASA-N
MW349.69 g/mol
LogP3.99
Rot. Bonds4

About 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide

2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide (PubChem CID 11573849) has the molecular formula C15H19Cl3N2O and a molecular weight of 349.69 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide
PubChem CID11573849
Molecular FormulaC15H19Cl3N2O
Molecular Weight349.69 g/mol
Exact Mass348.06
IUPAC Name2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide
SMILESCC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H19Cl3N2O/c1-9(2)15(21)20(11-5-6-19-7-11)8-10-3-4-12(16)14(18)13(10)17/h3-4,9,11,19H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyFFWMVMYKTQEBAE-NSHDSACASA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide?
The IUPAC name of 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide (CID 11573849) is 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide?
The canonical SMILES for 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide is CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1.
What is the InChIKey of 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide?
The InChIKey is FFWMVMYKTQEBAE-NSHDSACASA-N. The full InChI is InChI=1S/C15H19Cl3N2O/c1-9(2)15(21)20(11-5-6-19-7-11)8-10-3-4-12(16)14(18)13(10)17/h3-4,9,11,19H,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide?
2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide has a molecular weight of 349.69 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-pyrrolidin-3-yl]-N-[(2,3,4-trichlorophenyl)methyl]propanamide is sourced from PubChem (CID 11573849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).