1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea

C22H19ClN4O2 — CID 78893561

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea
SMILESN#CCc1ccc(OCc2ccccc2NC(=O)NCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C22H19ClN4O2/c23-21-10-7-17(13-25-21)14-26-22(28)27-20-4-2-1-3-18(20)15-29-19-8-5-16(6-9-19)11-12-24/h1-10,13H,11,14-15H2,(H2,26,27,28)
InChIKeyITMXEQLTIHCPEG-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.70
Rot. Bonds7

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea

1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea (PubChem CID 78893561) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea
PubChem CID78893561
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea
SMILESN#CCc1ccc(OCc2ccccc2NC(=O)NCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C22H19ClN4O2/c23-21-10-7-17(13-25-21)14-26-22(28)27-20-4-2-1-3-18(20)15-29-19-8-5-16(6-9-19)11-12-24/h1-10,13H,11,14-15H2,(H2,26,27,28)
InChIKeyITMXEQLTIHCPEG-UHFFFAOYSA-N
XLogP4.70
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea (CID 78893561) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea is N#CCc1ccc(OCc2ccccc2NC(=O)NCc2ccc(Cl)nc2)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea?
The InChIKey is ITMXEQLTIHCPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-21-10-7-17(13-25-21)14-26-22(28)27-20-4-2-1-3-18(20)15-29-19-8-5-16(6-9-19)11-12-24/h1-10,13H,11,14-15H2,(H2,26,27,28).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea?
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea has a molecular weight of 406.87 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea is sourced from PubChem (CID 78893561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).