[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea

C19H20ClN3O2 — CID 4883049

IUPAC[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea
SMILESNC(=O)NC(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2/c20-16-7-5-14(6-8-16)17(22-19(21)25)11-18(24)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,17H,9-12H2,(H3,21,22,25)
InChIKeyPEKYEIRLWDWFNZ-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.02
Rot. Bonds4

About [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea

[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea (PubChem CID 4883049) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea
PubChem CID4883049
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea
SMILESNC(=O)NC(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2/c20-16-7-5-14(6-8-16)17(22-19(21)25)11-18(24)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,17H,9-12H2,(H3,21,22,25)
InChIKeyPEKYEIRLWDWFNZ-UHFFFAOYSA-N
XLogP3.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea?
The IUPAC name of [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea (CID 4883049) is [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea?
The canonical SMILES for [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea is NC(=O)NC(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea?
The InChIKey is PEKYEIRLWDWFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-16-7-5-14(6-8-16)17(22-19(21)25)11-18(24)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,17H,9-12H2,(H3,21,22,25).
What are the key properties of [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea?
[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea has a molecular weight of 357.84 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea is sourced from PubChem (CID 4883049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).