1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea

C19H20N4O — CID 10426159

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCN(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C19H20N4O/c1-23(2)16-8-6-14(7-9-16)12-21-19(24)22-18-5-3-4-15-13-20-11-10-17(15)18/h3-11,13H,12H2,1-2H3,(H2,21,22,24)
InChIKeyKYQAVHDPFDMOKS-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.62
Rot. Bonds4

About 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 10426159) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID10426159
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCN(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C19H20N4O/c1-23(2)16-8-6-14(7-9-16)12-21-19(24)22-18-5-3-4-15-13-20-11-10-17(15)18/h3-11,13H,12H2,1-2H3,(H2,21,22,24)
InChIKeyKYQAVHDPFDMOKS-UHFFFAOYSA-N
XLogP3.62
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 10426159) is 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea is CN(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is KYQAVHDPFDMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-23(2)16-8-6-14(7-9-16)12-21-19(24)22-18-5-3-4-15-13-20-11-10-17(15)18/h3-11,13H,12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 320.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10426159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).