butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate

C23H24Cl2N2O2 — CID 18698172

IUPACbutyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate
SMILESCCCCOC(=O)CN(Cc1ccc2c(Cl)cnc(Cl)c2c1)c1ccccc1C
InChIInChI=1S/C23H24Cl2N2O2/c1-3-4-11-29-22(28)15-27(21-8-6-5-7-16(21)2)14-17-9-10-18-19(12-17)23(25)26-13-20(18)24/h5-10,12-13H,3-4,11,14-15H2,1-2H3
InChIKeyMAXAEVKCYAMJNO-UHFFFAOYSA-N
MW431.36 g/mol
LogP6.20
Rot. Bonds8

About butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate

butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate (PubChem CID 18698172) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate.

Molecular Properties

Compound Namebutyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate
PubChem CID18698172
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Namebutyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate
SMILESCCCCOC(=O)CN(Cc1ccc2c(Cl)cnc(Cl)c2c1)c1ccccc1C
InChIInChI=1S/C23H24Cl2N2O2/c1-3-4-11-29-22(28)15-27(21-8-6-5-7-16(21)2)14-17-9-10-18-19(12-17)23(25)26-13-20(18)24/h5-10,12-13H,3-4,11,14-15H2,1-2H3
InChIKeyMAXAEVKCYAMJNO-UHFFFAOYSA-N
XLogP6.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
The IUPAC name of butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate (CID 18698172) is butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate.
What is the SMILES notation for butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
The canonical SMILES for butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate is CCCCOC(=O)CN(Cc1ccc2c(Cl)cnc(Cl)c2c1)c1ccccc1C.
What is the InChIKey of butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
The InChIKey is MAXAEVKCYAMJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-3-4-11-29-22(28)15-27(21-8-6-5-7-16(21)2)14-17-9-10-18-19(12-17)23(25)26-13-20(18)24/h5-10,12-13H,3-4,11,14-15H2,1-2H3.
What are the key properties of butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate has a molecular weight of 431.36 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate is sourced from PubChem (CID 18698172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).