1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea

C22H28N4O — CID 87003922

IUPAC1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C22H28N4O/c1-17(2)25(3)16-21-8-6-5-7-20(21)14-24-22(27)26(4)15-19-11-9-18(13-23)10-12-19/h5-12,17H,14-16H2,1-4H3,(H,24,27)
InChIKeyOBQVYBLIYRCMCL-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.74
Rot. Bonds7

About 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea

1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea (PubChem CID 87003922) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea
PubChem CID87003922
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C22H28N4O/c1-17(2)25(3)16-21-8-6-5-7-20(21)14-24-22(27)26(4)15-19-11-9-18(13-23)10-12-19/h5-12,17H,14-16H2,1-4H3,(H,24,27)
InChIKeyOBQVYBLIYRCMCL-UHFFFAOYSA-N
XLogP3.74
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea (CID 87003922) is 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea is CC(C)N(C)Cc1ccccc1CNC(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
The InChIKey is OBQVYBLIYRCMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-17(2)25(3)16-21-8-6-5-7-20(21)14-24-22(27)26(4)15-19-11-9-18(13-23)10-12-19/h5-12,17H,14-16H2,1-4H3,(H,24,27).
What are the key properties of 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea has a molecular weight of 364.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea is sourced from PubChem (CID 87003922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).