3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea

C26H29N3O2 — CID 10070459

IUPAC3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O2/c1-18(2)22-16-11-17-23(19(3)4)24(22)27-25(30)28-26(31)29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3,(H2,27,28,30,31)
InChIKeyMANKFQZSIMWMCK-UHFFFAOYSA-N
MW415.54 g/mol
LogP7.01
Rot. Bonds5

About 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea

3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea (PubChem CID 10070459) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea.

Molecular Properties

Compound Name3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea
PubChem CID10070459
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O2/c1-18(2)22-16-11-17-23(19(3)4)24(22)27-25(30)28-26(31)29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3,(H2,27,28,30,31)
InChIKeyMANKFQZSIMWMCK-UHFFFAOYSA-N
XLogP7.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea?
The IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea (CID 10070459) is 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea.
What is the SMILES notation for 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea?
The canonical SMILES for 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea?
The InChIKey is MANKFQZSIMWMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18(2)22-16-11-17-23(19(3)4)24(22)27-25(30)28-26(31)29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3,(H2,27,28,30,31).
What are the key properties of 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea?
3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea has a molecular weight of 415.54 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1,1-diphenylurea is sourced from PubChem (CID 10070459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).