1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea

C24H21N3O2 — CID 167760667

IUPAC1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea
SMILESCc1cc(CNC(=O)Nc2ccc3c(=O)[nH]ccc3c2)ccc1-c1ccccc1
InChIInChI=1S/C24H21N3O2/c1-16-13-17(7-9-21(16)18-5-3-2-4-6-18)15-26-24(29)27-20-8-10-22-19(14-20)11-12-25-23(22)28/h2-14H,15H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyPEINFRCSQJHJTP-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.83
Rot. Bonds4

About 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea

1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea (PubChem CID 167760667) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea
PubChem CID167760667
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea
SMILESCc1cc(CNC(=O)Nc2ccc3c(=O)[nH]ccc3c2)ccc1-c1ccccc1
InChIInChI=1S/C24H21N3O2/c1-16-13-17(7-9-21(16)18-5-3-2-4-6-18)15-26-24(29)27-20-8-10-22-19(14-20)11-12-25-23(22)28/h2-14H,15H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyPEINFRCSQJHJTP-UHFFFAOYSA-N
XLogP4.83
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea
CID 167772771
1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123502294
1-[(3-chloro-4-methylphenyl)methyl]-3-(4-phenylphenyl)urea
CID 23987254
2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
6,6-dimethyl-N-[(3-methyl-4-phenylphenyl)methyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide
CID 167796117
1-(1H-indol-5-yl)-3-(2-phenylethyl)urea
CID 155412352
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
1-(3,4-dimethylphenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 86807518
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one
CID 59226273
1-(5-bromonaphthalen-2-yl)-3-[(4-methoxyphenyl)methyl]urea
CID 146022095
1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
CID 171851978

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The IUPAC name of 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea (CID 167760667) is 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea.
What is the SMILES notation for 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The canonical SMILES for 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea is Cc1cc(CNC(=O)Nc2ccc3c(=O)[nH]ccc3c2)ccc1-c1ccccc1.
What is the InChIKey of 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The InChIKey is PEINFRCSQJHJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16-13-17(7-9-21(16)18-5-3-2-4-6-18)15-26-24(29)27-20-8-10-22-19(14-20)11-12-25-23(22)28/h2-14H,15H2,1H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea has a molecular weight of 383.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-phenylphenyl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea is sourced from PubChem (CID 167760667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).