1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea

C22H19N3O2 — CID 112825472

IUPAC1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(C#Cc3ccccc3)c2)cn1
InChIInChI=1S/C22H19N3O2/c1-27-21-13-12-19(15-23-21)16-24-22(26)25-20-9-5-8-18(14-20)11-10-17-6-3-2-4-7-17/h2-9,12-15H,16H2,1H3,(H2,24,25,26)
InChIKeyCCTNKJKTJBRNRJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.81
Rot. Bonds4

About 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea

1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825472) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825472
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(C#Cc3ccccc3)c2)cn1
InChIInChI=1S/C22H19N3O2/c1-27-21-13-12-19(15-23-21)16-24-22(26)25-20-9-5-8-18(14-20)11-10-17-6-3-2-4-7-17/h2-9,12-15H,16H2,1H3,(H2,24,25,26)
InChIKeyCCTNKJKTJBRNRJ-UHFFFAOYSA-N
XLogP3.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-(4-aminophenyl)-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 62991565
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825404
3-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114936305
1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 115576607
1-[(4-fluorophenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 51324930
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 62992130
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
2-[(6-methoxy-3-pyridinyl)methylamino]-N-phenylpropanamide
CID 60711152
1-[(6-methoxy-3-pyridinyl)methyl]-3-(2-naphthalen-2-ylethyl)urea
CID 86984541
N-[(6-methoxy-3-pyridinyl)methyl]-4-phenylbenzamide
CID 24589971
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825472) is 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea is COc1ccc(CNC(=O)Nc2cccc(C#Cc3ccccc3)c2)cn1.
What is the InChIKey of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is CCTNKJKTJBRNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-27-21-13-12-19(15-23-21)16-24-22(26)25-20-9-5-8-18(14-20)11-10-17-6-3-2-4-7-17/h2-9,12-15H,16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 357.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).