1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea

C17H25N3O2 — CID 111454376

IUPAC1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-13(2)8-9-17(3,22)12-20-16(21)19-11-15-6-4-14(10-18)5-7-15/h4-7,13,22H,8-9,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyTVOVYEQSCKUOTN-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.54
Rot. Bonds7

About 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea

1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea (PubChem CID 111454376) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
PubChem CID111454376
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-13(2)8-9-17(3,22)12-20-16(21)19-11-15-6-4-14(10-18)5-7-15/h4-7,13,22H,8-9,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyTVOVYEQSCKUOTN-UHFFFAOYSA-N
XLogP2.54
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea (CID 111454376) is 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea is CC(C)CCC(C)(O)CNC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The InChIKey is TVOVYEQSCKUOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13(2)8-9-17(3,22)12-20-16(21)19-11-15-6-4-14(10-18)5-7-15/h4-7,13,22H,8-9,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea has a molecular weight of 303.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea is sourced from PubChem (CID 111454376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).