N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide

C21H23Cl2N3O — CID 89051674

IUPACN-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C21H23Cl2N3O/c1-3-21(27)25-8-7-24-16-6-4-5-14(9-16)18-12-26(2)13-19-17(18)10-15(22)11-20(19)23/h3-6,9-11,18,24H,1,7-8,12-13H2,2H3,(H,25,27)
InChIKeyBDZCALWQKDATQW-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.28
Rot. Bonds6

About N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide

N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide (PubChem CID 89051674) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
PubChem CID89051674
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC NameN-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C21H23Cl2N3O/c1-3-21(27)25-8-7-24-16-6-4-5-14(9-16)18-12-26(2)13-19-17(18)10-15(22)11-20(19)23/h3-6,9-11,18,24H,1,7-8,12-13H2,2H3,(H,25,27)
InChIKeyBDZCALWQKDATQW-UHFFFAOYSA-N
XLogP4.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide 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 N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide (CID 89051674) is N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide is C=CC(=O)NCCNc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide?
The InChIKey is BDZCALWQKDATQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-3-21(27)25-8-7-24-16-6-4-5-14(9-16)18-12-26(2)13-19-17(18)10-15(22)11-20(19)23/h3-6,9-11,18,24H,1,7-8,12-13H2,2H3,(H,25,27).
What are the key properties of N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide?
N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide has a molecular weight of 404.34 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide is sourced from PubChem (CID 89051674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).