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

C23H24Cl2N2O2 — CID 18698323

IUPACtert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate
SMILESCc1ccccc1N(CC(=O)OC(C)(C)C)Cc1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C23H24Cl2N2O2/c1-15-7-5-6-8-20(15)27(14-21(28)29-23(2,3)4)13-16-9-10-17-18(11-16)22(25)26-12-19(17)24/h5-12H,13-14H2,1-4H3
InChIKeyFRYGUNKOWTYQHB-UHFFFAOYSA-N
MW431.36 g/mol
LogP6.20
Rot. Bonds5

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

tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate (PubChem CID 18698323) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate
PubChem CID18698323
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Nametert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate
SMILESCc1ccccc1N(CC(=O)OC(C)(C)C)Cc1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C23H24Cl2N2O2/c1-15-7-5-6-8-20(15)27(14-21(28)29-23(2,3)4)13-16-9-10-17-18(11-16)22(25)26-12-19(17)24/h5-12H,13-14H2,1-4H3
InChIKeyFRYGUNKOWTYQHB-UHFFFAOYSA-N
XLogP6.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
The IUPAC name of tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate (CID 18698323) is tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
The canonical SMILES for tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate is Cc1ccccc1N(CC(=O)OC(C)(C)C)Cc1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
The InChIKey is FRYGUNKOWTYQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-15-7-5-6-8-20(15)27(14-21(28)29-23(2,3)4)13-16-9-10-17-18(11-16)22(25)26-12-19(17)24/h5-12H,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate?
tert-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, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate is sourced from PubChem (CID 18698323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).