1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea

C21H21N3O — CID 5147202

IUPAC1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(CN(Cc2cccnc2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H21N3O/c1-17-9-11-18(12-10-17)15-24(16-19-6-5-13-22-14-19)21(25)23-20-7-3-2-4-8-20/h2-14H,15-16H2,1H3,(H,23,25)
InChIKeyHYFQZQCSSUGJMI-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.62
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea

1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea (PubChem CID 5147202) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
PubChem CID5147202
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(CN(Cc2cccnc2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H21N3O/c1-17-9-11-18(12-10-17)15-24(16-19-6-5-13-22-14-19)21(25)23-20-7-3-2-4-8-20/h2-14H,15-16H2,1H3,(H,23,25)
InChIKeyHYFQZQCSSUGJMI-UHFFFAOYSA-N
XLogP4.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1459942
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 113163640
1-benzyl-1-[2-(diethylamino)ethyl]-3-pyridin-3-ylurea
CID 60591438
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 1454936
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1138005
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoate
CID 6930575
1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 139944013

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea (CID 5147202) is 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea is Cc1ccc(CN(Cc2cccnc2)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
The InChIKey is HYFQZQCSSUGJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-17-9-11-18(12-10-17)15-24(16-19-6-5-13-22-14-19)21(25)23-20-7-3-2-4-8-20/h2-14H,15-16H2,1H3,(H,23,25).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea has a molecular weight of 331.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 5147202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).