1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea

C17H20N4O2 — CID 5228738

IUPAC1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NC)cc2)cc1
InChIInChI=1S/C17H20N4O2/c1-18-16(22)20-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)21-17(23)19-2/h3-10H,11H2,1-2H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyURHYYNIWSKTHNX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.78
Rot. Bonds4

About 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea

1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 5228738) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID5228738
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NC)cc2)cc1
InChIInChI=1S/C17H20N4O2/c1-18-16(22)20-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)21-17(23)19-2/h3-10H,11H2,1-2H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyURHYYNIWSKTHNX-UHFFFAOYSA-N
XLogP2.78
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 5228738) is 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea is CNC(=O)Nc1ccc(Cc2ccc(NC(=O)NC)cc2)cc1.
What is the InChIKey of 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is URHYYNIWSKTHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-18-16(22)20-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)21-17(23)19-2/h3-10H,11H2,1-2H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 312.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[[4-(methylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 5228738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).