1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea

C21H24ClN3O4 — CID 18963915

IUPAC1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(CCCc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H24ClN3O4/c22-17-5-3-15(4-6-17)2-1-10-24-11-9-16-14-18(7-8-19(16)20(24)26)29-13-12-25(28)21(23)27/h3-8,14,28H,1-2,9-13H2,(H2,23,27)
InChIKeyAULNURUMRCFTPM-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.12
Rot. Bonds8

About 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea

1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (PubChem CID 18963915) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
PubChem CID18963915
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(CCCc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H24ClN3O4/c22-17-5-3-15(4-6-17)2-1-10-24-11-9-16-14-18(7-8-19(16)20(24)26)29-13-12-25(28)21(23)27/h3-8,14,28H,1-2,9-13H2,(H2,23,27)
InChIKeyAULNURUMRCFTPM-UHFFFAOYSA-N
XLogP3.12
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea with MolForge

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Related Compounds

1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
CID 18963938
1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea
CID 18963973
1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
CID 18963961
1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
CID 18963877
1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
CID 19784333
1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
CID 161324039
1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
CID 23381045
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 22641905
1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66852900
3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 167672008
2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one
CID 58708064

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (CID 18963915) is 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is NC(=O)N(O)CCOc1ccc2c(c1)CCN(CCCc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The InChIKey is AULNURUMRCFTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c22-17-5-3-15(4-6-17)2-1-10-24-11-9-16-14-18(7-8-19(16)20(24)26)29-13-12-25(28)21(23)27/h3-8,14,28H,1-2,9-13H2,(H2,23,27).
What are the key properties of 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea has a molecular weight of 417.89 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is sourced from PubChem (CID 18963915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).