1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea

C20H20N4O2 — CID 11428013

IUPAC1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea
SMILESCc1ccc(NC(=O)NNc2cccc(Oc3ccncc3)c2)cc1C
InChIInChI=1S/C20H20N4O2/c1-14-6-7-16(12-15(14)2)22-20(25)24-23-17-4-3-5-19(13-17)26-18-8-10-21-11-9-18/h3-13,23H,1-2H3,(H2,22,24,25)
InChIKeyNKHPEFDBANSKMJ-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.64
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea

1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea (PubChem CID 11428013) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea
PubChem CID11428013
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea
SMILESCc1ccc(NC(=O)NNc2cccc(Oc3ccncc3)c2)cc1C
InChIInChI=1S/C20H20N4O2/c1-14-6-7-16(12-15(14)2)22-20(25)24-23-17-4-3-5-19(13-17)26-18-8-10-21-11-9-18/h3-13,23H,1-2H3,(H2,22,24,25)
InChIKeyNKHPEFDBANSKMJ-UHFFFAOYSA-N
XLogP4.64
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(3-pyridin-4-yloxyanilino)urea
CID 11177011
1-(5-chloro-2-methylphenyl)-3-(3-pyridin-4-yloxyanilino)urea
CID 11314668
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388283
N'-[3-[difluoro(phosphanyl)methyl]-4-methylphenyl]-N-(3-pyridin-4-yloxyphenyl)oxamide;ethane
CID 142944409
N-methyl-4-[3-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 11476310
4-[3-[2-[(3-acetylphenyl)carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11327580
4-[2-[(3,4-dimethylphenyl)carbamoyl]hydrazinyl]benzoic acid
CID 51062889
N'-(3-methylphenyl)-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11359988
N-methyl-4-[3-[2-[[4-(trifluoromethoxy)phenyl]carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 11385670
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
2-amino-3-methyl-N-(3-pyridin-4-yloxyphenyl)pentanamide
CID 119886968
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea (CID 11428013) is 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea is Cc1ccc(NC(=O)NNc2cccc(Oc3ccncc3)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea?
The InChIKey is NKHPEFDBANSKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-6-7-16(12-15(14)2)22-20(25)24-23-17-4-3-5-19(13-17)26-18-8-10-21-11-9-18/h3-13,23H,1-2H3,(H2,22,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea?
1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea has a molecular weight of 348.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(3-pyridin-4-yloxyanilino)urea is sourced from PubChem (CID 11428013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).