1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea

C20H26N2O — CID 3264100

IUPAC1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C20H26N2O/c1-14(2)17-11-8-12-18(15(3)4)19(17)22-20(23)21-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H2,21,22,23)
InChIKeyDAVKOKGWNAWKDO-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.26
Rot. Bonds5

About 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea

1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 3264100) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID3264100
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C20H26N2O/c1-14(2)17-11-8-12-18(15(3)4)19(17)22-20(23)21-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H2,21,22,23)
InChIKeyDAVKOKGWNAWKDO-UHFFFAOYSA-N
XLogP5.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea (CID 3264100) is 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is DAVKOKGWNAWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-14(2)17-11-8-12-18(15(3)4)19(17)22-20(23)21-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea?
1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 310.44 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 3264100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).