1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea

C21H21N3O2 — CID 73388283

IUPAC1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc(Oc3ccncc3)cc2)cc1C
InChIInChI=1S/C21H21N3O2/c1-15-3-6-18(13-16(15)2)24-21(25)23-14-17-4-7-19(8-5-17)26-20-9-11-22-12-10-20/h3-13H,14H2,1-2H3,(H2,23,24,25)
InChIKeyFDLKUINGSTZYAH-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.81
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea

1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea (PubChem CID 73388283) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
PubChem CID73388283
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc(Oc3ccncc3)cc2)cc1C
InChIInChI=1S/C21H21N3O2/c1-15-3-6-18(13-16(15)2)24-21(25)23-14-17-4-7-19(8-5-17)26-20-9-11-22-12-10-20/h3-13H,14H2,1-2H3,(H2,23,24,25)
InChIKeyFDLKUINGSTZYAH-UHFFFAOYSA-N
XLogP4.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-pyridin-4-yl-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293299
1-(3-chloro-4-methoxyphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388284
1-(3-chlorophenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 10020988
1-[(4-pyridin-4-yloxyphenyl)methyl]-3-(2,4,5-trichlorophenyl)urea
CID 73387943
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271
1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea
CID 11428013
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
1-[4-(aminomethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 58659391
1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 78874640
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999660
4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293320

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea (CID 73388283) is 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea is Cc1ccc(NC(=O)NCc2ccc(Oc3ccncc3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
The InChIKey is FDLKUINGSTZYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-3-6-18(13-16(15)2)24-21(25)23-14-17-4-7-19(8-5-17)26-20-9-11-22-12-10-20/h3-13H,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea has a molecular weight of 347.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea is sourced from PubChem (CID 73388283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).