3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea

C20H25N3O — CID 146025772

IUPAC3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N3O/c1-22(2)20(24)21-19-9-7-16(8-10-19)11-13-23-14-12-17-5-3-4-6-18(17)15-23/h3-10H,11-15H2,1-2H3,(H,21,24)
InChIKeySUFBKKCSBFKHMR-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.38
Rot. Bonds4

About 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea

3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea (PubChem CID 146025772) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea
PubChem CID146025772
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N3O/c1-22(2)20(24)21-19-9-7-16(8-10-19)11-13-23-14-12-17-5-3-4-6-18(17)15-23/h3-10H,11-15H2,1-2H3,(H,21,24)
InChIKeySUFBKKCSBFKHMR-UHFFFAOYSA-N
XLogP3.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea (CID 146025772) is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea?
The InChIKey is SUFBKKCSBFKHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22(2)20(24)21-19-9-7-16(8-10-19)11-13-23-14-12-17-5-3-4-6-18(17)15-23/h3-10H,11-15H2,1-2H3,(H,21,24).
What are the key properties of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea?
3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea has a molecular weight of 323.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 146025772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).