1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea

C21H28N2O — CID 73354881

IUPAC1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1N(C)C(=O)N(C)c1ccccc1C(C)C
InChIInChI=1S/C21H28N2O/c1-15(2)17-11-7-9-13-19(17)22(5)21(24)23(6)20-14-10-8-12-18(20)16(3)4/h7-16H,1-6H3
InChIKeySBAWSJCKDGYWLC-UHFFFAOYSA-N
MW324.47 g/mol
LogP5.63
Rot. Bonds4

About 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea

1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea (PubChem CID 73354881) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea
PubChem CID73354881
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1N(C)C(=O)N(C)c1ccccc1C(C)C
InChIInChI=1S/C21H28N2O/c1-15(2)17-11-7-9-13-19(17)22(5)21(24)23(6)20-14-10-8-12-18(20)16(3)4/h7-16H,1-6H3
InChIKeySBAWSJCKDGYWLC-UHFFFAOYSA-N
XLogP5.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea?
The IUPAC name of 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea (CID 73354881) is 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea is CC(C)c1ccccc1N(C)C(=O)N(C)c1ccccc1C(C)C.
What is the InChIKey of 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea?
The InChIKey is SBAWSJCKDGYWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-15(2)17-11-7-9-13-19(17)22(5)21(24)23(6)20-14-10-8-12-18(20)16(3)4/h7-16H,1-6H3.
What are the key properties of 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea?
1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea has a molecular weight of 324.47 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3-bis(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 73354881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).