1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea

C22H25N3O — CID 50906925

IUPAC1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea
SMILESCC(C)NC(=O)N(c1nc(-c2ccccc2)cc2ccccc12)C(C)C
InChIInChI=1S/C22H25N3O/c1-15(2)23-22(26)25(16(3)4)21-19-13-9-8-12-18(19)14-20(24-21)17-10-6-5-7-11-17/h5-16H,1-4H3,(H,23,26)
InChIKeyFYFMAOCIISNLGF-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.23
Rot. Bonds4

About 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea

1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea (PubChem CID 50906925) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea.

Molecular Properties

Compound Name1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea
PubChem CID50906925
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea
SMILESCC(C)NC(=O)N(c1nc(-c2ccccc2)cc2ccccc12)C(C)C
InChIInChI=1S/C22H25N3O/c1-15(2)23-22(26)25(16(3)4)21-19-13-9-8-12-18(19)14-20(24-21)17-10-6-5-7-11-17/h5-16H,1-4H3,(H,23,26)
InChIKeyFYFMAOCIISNLGF-UHFFFAOYSA-N
XLogP5.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea?
The IUPAC name of 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea (CID 50906925) is 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea.
What is the SMILES notation for 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea?
The canonical SMILES for 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea is CC(C)NC(=O)N(c1nc(-c2ccccc2)cc2ccccc12)C(C)C.
What is the InChIKey of 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea?
The InChIKey is FYFMAOCIISNLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-15(2)23-22(26)25(16(3)4)21-19-13-9-8-12-18(19)14-20(24-21)17-10-6-5-7-11-17/h5-16H,1-4H3,(H,23,26).
What are the key properties of 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea?
1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea has a molecular weight of 347.46 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea is sourced from PubChem (CID 50906925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).