1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea

C19H18ClN3O — CID 10404960

IUPAC1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea
SMILESCC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O/c1-19(2,14-6-8-15(20)9-7-14)23-18(24)22-17-5-3-4-13-12-21-11-10-16(13)17/h3-12H,1-2H3,(H2,22,23,24)
InChIKeyAPBHSAKETMLJEH-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.95
Rot. Bonds3

About 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea

1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea (PubChem CID 10404960) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea
PubChem CID10404960
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea
SMILESCC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O/c1-19(2,14-6-8-15(20)9-7-14)23-18(24)22-17-5-3-4-13-12-21-11-10-16(13)17/h3-12H,1-2H3,(H2,22,23,24)
InChIKeyAPBHSAKETMLJEH-UHFFFAOYSA-N
XLogP4.95
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

A-425619
CID 8068410
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317
1-(4-Chlorophenyl)-3-quinolin-8-ylurea
CID 699033
N-[1-(4-tert-butylphenyl)ethyl]-N'-5-isoquinolinylurea
CID 9975006
N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 9977590
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea (CID 10404960) is 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea is CC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea?
The InChIKey is APBHSAKETMLJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-19(2,14-6-8-15(20)9-7-14)23-18(24)22-17-5-3-4-13-12-21-11-10-16(13)17/h3-12H,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea?
1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea has a molecular weight of 339.83 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)propan-2-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10404960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).