1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea

C28H27N3O — CID 101406615

IUPAC1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccccc1CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O/c1-30(28(32)29-25-16-7-3-8-17-25)27-20-12-11-15-24(27)22-31(26-18-9-4-10-19-26)21-23-13-5-2-6-14-23/h2-20H,21-22H2,1H3,(H,29,32)
InChIKeyHMVBGNKXOUQUOX-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.56
Rot. Bonds7

About 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea

1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea (PubChem CID 101406615) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea
PubChem CID101406615
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccccc1CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O/c1-30(28(32)29-25-16-7-3-8-17-25)27-20-12-11-15-24(27)22-31(26-18-9-4-10-19-26)21-23-13-5-2-6-14-23/h2-20H,21-22H2,1H3,(H,29,32)
InChIKeyHMVBGNKXOUQUOX-UHFFFAOYSA-N
XLogP6.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea (CID 101406615) is 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea is CN(C(=O)Nc1ccccc1)c1ccccc1CN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea?
The InChIKey is HMVBGNKXOUQUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-30(28(32)29-25-16-7-3-8-17-25)27-20-12-11-15-24(27)22-31(26-18-9-4-10-19-26)21-23-13-5-2-6-14-23/h2-20H,21-22H2,1H3,(H,29,32).
What are the key properties of 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea?
1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea has a molecular weight of 421.54 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 101406615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).