1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea

C20H21N3O — CID 174511402

IUPAC1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(N(Cc3ccc(C)c(C)c3)C(N)=O)cccc2cn1
InChIInChI=1S/C20H21N3O/c1-13-7-8-16(9-14(13)2)12-23(20(21)24)19-6-4-5-17-11-22-15(3)10-18(17)19/h4-11H,12H2,1-3H3,(H2,21,24)
InChIKeySNNYQWWGYHUPNA-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.25
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea

1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea (PubChem CID 174511402) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea
PubChem CID174511402
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(N(Cc3ccc(C)c(C)c3)C(N)=O)cccc2cn1
InChIInChI=1S/C20H21N3O/c1-13-7-8-16(9-14(13)2)12-23(20(21)24)19-6-4-5-17-11-22-15(3)10-18(17)19/h4-11H,12H2,1-3H3,(H2,21,24)
InChIKeySNNYQWWGYHUPNA-UHFFFAOYSA-N
XLogP4.25
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea (CID 174511402) is 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(N(Cc3ccc(C)c(C)c3)C(N)=O)cccc2cn1.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea?
The InChIKey is SNNYQWWGYHUPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-7-8-16(9-14(13)2)12-23(20(21)24)19-6-4-5-17-11-22-15(3)10-18(17)19/h4-11H,12H2,1-3H3,(H2,21,24).
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea?
1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea has a molecular weight of 319.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 174511402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).