N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide

C18H21ClN2O3 — CID 4880305

IUPACN-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide
SMILESCOc1cc(OC)c(NC(C)C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-12(18(22)20-11-13-7-5-4-6-8-13)21-15-9-14(19)16(23-2)10-17(15)24-3/h4-10,12,21H,11H2,1-3H3,(H,20,22)
InChIKeyOERNLJZCJNBYGF-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.47
Rot. Bonds7

About N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide

N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide (PubChem CID 4880305) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide
PubChem CID4880305
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC NameN-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide
SMILESCOc1cc(OC)c(NC(C)C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-12(18(22)20-11-13-7-5-4-6-8-13)21-15-9-14(19)16(23-2)10-17(15)24-3/h4-10,12,21H,11H2,1-3H3,(H,20,22)
InChIKeyOERNLJZCJNBYGF-UHFFFAOYSA-N
XLogP3.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.47
H-Bond Donors ≤ 52
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 N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
The IUPAC name of N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide (CID 4880305) is N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide.
What is the SMILES notation for N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
The canonical SMILES for N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide is COc1cc(OC)c(NC(C)C(=O)NCc2ccccc2)cc1Cl.
What is the InChIKey of N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
The InChIKey is OERNLJZCJNBYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-12(18(22)20-11-13-7-5-4-6-8-13)21-15-9-14(19)16(23-2)10-17(15)24-3/h4-10,12,21H,11H2,1-3H3,(H,20,22).
What are the key properties of N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide has a molecular weight of 348.83 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 4880305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).