1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea

C21H27N3O2 — CID 86847003

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1C
InChIInChI=1S/C21H27N3O2/c1-3-26-20-9-8-19(14-16(20)2)23-21(25)22-11-13-24-12-10-17-6-4-5-7-18(17)15-24/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyWGVXCKKSSSBDFC-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.57
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea (PubChem CID 86847003) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
PubChem CID86847003
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1C
InChIInChI=1S/C21H27N3O2/c1-3-26-20-9-8-19(14-16(20)2)23-21(25)22-11-13-24-12-10-17-6-4-5-7-18(17)15-24/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyWGVXCKKSSSBDFC-UHFFFAOYSA-N
XLogP3.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9248267
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892410
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50744738
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
CID 78879918
1-(4-ethoxy-3-methylphenyl)-3-propan-2-ylurea
CID 47417327
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881579
N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897194
N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide
CID 166200385
1-(4-ethoxy-3-methylphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea (CID 86847003) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea is CCOc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1C.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea?
The InChIKey is WGVXCKKSSSBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-26-20-9-8-19(14-16(20)2)23-21(25)22-11-13-24-12-10-17-6-4-5-7-18(17)15-24/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea has a molecular weight of 353.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea is sourced from PubChem (CID 86847003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).