1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea

C25H23N3O — CID 7362545

IUPAC1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea
SMILESCc1ccc(-c2ccc(CNC(=O)NCc3ccccc3)c3cnccc23)cc1
InChIInChI=1S/C25H23N3O/c1-18-7-9-20(10-8-18)22-12-11-21(24-17-26-14-13-23(22)24)16-28-25(29)27-15-19-5-3-2-4-6-19/h2-14,17H,15-16H2,1H3,(H2,27,28,29)
InChIKeyJPALTAGKHFMIJE-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.21
Rot. Bonds5

About 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea

1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea (PubChem CID 7362545) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea
PubChem CID7362545
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea
SMILESCc1ccc(-c2ccc(CNC(=O)NCc3ccccc3)c3cnccc23)cc1
InChIInChI=1S/C25H23N3O/c1-18-7-9-20(10-8-18)22-12-11-21(24-17-26-14-13-23(22)24)16-28-25(29)27-15-19-5-3-2-4-6-19/h2-14,17H,15-16H2,1H3,(H2,27,28,29)
InChIKeyJPALTAGKHFMIJE-UHFFFAOYSA-N
XLogP5.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-N-[(5-phenylisoquinolin-8-yl)methyl]acetamide
CID 7327457
N-[(3-methylphenyl)methyl]-1-(5-phenylisoquinolin-8-yl)methanamine
CID 7356370
N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide
CID 7267574
N-[[5-(2-methylphenyl)isoquinolin-8-yl]methyl]acetamide
CID 7206823
3-fluoro-N-[(5-phenylisoquinolin-8-yl)methyl]benzamide
CID 7439016
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
CID 118916588
1-benzyl-3-[(5-methyl-3-pyridinyl)methyl]urea
CID 138691564
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
1-[[4-[2-(2-phenylphenyl)acetyl]phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 158717342
4-(2-hydroxyphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928930
(2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpropanamide
CID 125465641
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea (CID 7362545) is 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea is Cc1ccc(-c2ccc(CNC(=O)NCc3ccccc3)c3cnccc23)cc1.
What is the InChIKey of 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea?
The InChIKey is JPALTAGKHFMIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-18-7-9-20(10-8-18)22-12-11-21(24-17-26-14-13-23(22)24)16-28-25(29)27-15-19-5-3-2-4-6-19/h2-14,17H,15-16H2,1H3,(H2,27,28,29).
What are the key properties of 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea?
1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea has a molecular weight of 381.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea is sourced from PubChem (CID 7362545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).