1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea

C18H28N2O2 — CID 84593477

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea
SMILESCC(C)(CO)CCCNC(=O)NC1(C)Cc2ccccc2C1
InChIInChI=1S/C18H28N2O2/c1-17(2,13-21)9-6-10-19-16(22)20-18(3)11-14-7-4-5-8-15(14)12-18/h4-5,7-8,21H,6,9-13H2,1-3H3,(H2,19,20,22)
InChIKeyULGRPXOCKQFPKU-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.64
Rot. Bonds6

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea (PubChem CID 84593477) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea
PubChem CID84593477
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea
SMILESCC(C)(CO)CCCNC(=O)NC1(C)Cc2ccccc2C1
InChIInChI=1S/C18H28N2O2/c1-17(2,13-21)9-6-10-19-16(22)20-18(3)11-14-7-4-5-8-15(14)12-18/h4-5,7-8,21H,6,9-13H2,1-3H3,(H2,19,20,22)
InChIKeyULGRPXOCKQFPKU-UHFFFAOYSA-N
XLogP2.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea (CID 84593477) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea is CC(C)(CO)CCCNC(=O)NC1(C)Cc2ccccc2C1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea?
The InChIKey is ULGRPXOCKQFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-17(2,13-21)9-6-10-19-16(22)20-18(3)11-14-7-4-5-8-15(14)12-18/h4-5,7-8,21H,6,9-13H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea has a molecular weight of 304.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea is sourced from PubChem (CID 84593477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).