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

C19H22ClN3O — CID 2214231

IUPAC1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea
SMILESO=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O/c20-17-6-8-18(9-7-17)22-19(24)21-11-3-12-23-13-10-15-4-1-2-5-16(15)14-23/h1-2,4-9H,3,10-14H2,(H2,21,22,24)
InChIKeyQOVIQRJRTXKFJU-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.91
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea (PubChem CID 2214231) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea
PubChem CID2214231
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea
SMILESO=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O/c20-17-6-8-18(9-7-17)22-19(24)21-11-3-12-23-13-10-15-4-1-2-5-16(15)14-23/h1-2,4-9H,3,10-14H2,(H2,21,22,24)
InChIKeyQOVIQRJRTXKFJU-UHFFFAOYSA-N
XLogP3.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pencycuron
CID 91692
N-(3-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 594820
N-(4-Chlorobenzyl)-N'-phenylurea
CID 4150009
1-(4-Chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
1-Benzyl-3-(4-chlorophenyl)urea
CID 730667
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
CID 57339424
NAcM-OPT
CID 126711307
1-(4-Chlorophenyl)-3-(4-methylbenzyl)urea
CID 2337855
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
1-(4-Chlorophenyl)-3-phenethylurea
CID 482058

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea (CID 2214231) is 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea is O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea?
The InChIKey is QOVIQRJRTXKFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c20-17-6-8-18(9-7-17)22-19(24)21-11-3-12-23-13-10-15-4-1-2-5-16(15)14-23/h1-2,4-9H,3,10-14H2,(H2,21,22,24).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea?
1-(4-chlorophenyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea has a molecular weight of 343.86 g/mol, XLogP of 3.91, 5 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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]urea is sourced from PubChem (CID 2214231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).