1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea

C21H21N3O — CID 769383

IUPAC1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C
InChIInChI=1S/C21H21N3O/c1-15-3-6-20(13-16(15)2)24-21(25)23-19-7-4-17(5-8-19)14-18-9-11-22-12-10-18/h3-13H,14H2,1-2H3,(H2,23,24,25)
InChIKeyPWYKURSOQPCEIO-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.93
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea

1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea (PubChem CID 769383) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
PubChem CID769383
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C
InChIInChI=1S/C21H21N3O/c1-15-3-6-20(13-16(15)2)24-21(25)23-19-7-4-17(5-8-19)14-18-9-11-22-12-10-18/h3-13H,14H2,1-2H3,(H2,23,24,25)
InChIKeyPWYKURSOQPCEIO-UHFFFAOYSA-N
XLogP4.93
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

A-425619
CID 8068410
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317
methyl N-{4-[(pyridin-4-yl)methyl]phenyl}carbamate
CID 673870
N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 653424
1-Phenyl-3-(3-pyridylmethyl)urea
CID 853670
N-[1-(4-tert-butylphenyl)ethyl]-N'-5-isoquinolinylurea
CID 9975006
N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 9977590

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea (CID 769383) is 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The InChIKey is PWYKURSOQPCEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-3-6-20(13-16(15)2)24-21(25)23-19-7-4-17(5-8-19)14-18-9-11-22-12-10-18/h3-13H,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea has a molecular weight of 331.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea is sourced from PubChem (CID 769383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).