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

C25H36N2O — CID 14977477

IUPAC1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36N2O/c1-17(2)20-14-11-15-21(18(3)4)23(20)27-24(28)26-16-22(25(5,6)7)19-12-9-8-10-13-19/h8-15,17-18,22H,16H2,1-7H3,(H2,26,27,28)
InChIKeyCDOZCIFGRMOAKD-UHFFFAOYSA-N
MW380.58 g/mol
LogP6.88
Rot. Bonds6

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

1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 14977477) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID14977477
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36N2O/c1-17(2)20-14-11-15-21(18(3)4)23(20)27-24(28)26-16-22(25(5,6)7)19-12-9-8-10-13-19/h8-15,17-18,22H,16H2,1-7H3,(H2,26,27,28)
InChIKeyCDOZCIFGRMOAKD-UHFFFAOYSA-N
XLogP6.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 14977477) is 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is CDOZCIFGRMOAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-17(2)20-14-11-15-21(18(3)4)23(20)27-24(28)26-16-22(25(5,6)7)19-12-9-8-10-13-19/h8-15,17-18,22H,16H2,1-7H3,(H2,26,27,28).
What are the key properties of 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 380.58 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-phenylbutyl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 14977477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).