1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea

C25H36N2O2 — CID 11596397

IUPAC1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea
SMILESCCCCCCC(C)(C)c1ccc(-c2ccccc2CNC(=O)NCC)c(O)c1
InChIInChI=1S/C25H36N2O2/c1-5-7-8-11-16-25(3,4)20-14-15-22(23(28)17-20)21-13-10-9-12-19(21)18-27-24(29)26-6-2/h9-10,12-15,17,28H,5-8,11,16,18H2,1-4H3,(H2,26,27,29)
InChIKeyIITIBFWSYVGQBN-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.13
Rot. Bonds10

About 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea

1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea (PubChem CID 11596397) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea
PubChem CID11596397
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea
SMILESCCCCCCC(C)(C)c1ccc(-c2ccccc2CNC(=O)NCC)c(O)c1
InChIInChI=1S/C25H36N2O2/c1-5-7-8-11-16-25(3,4)20-14-15-22(23(28)17-20)21-13-10-9-12-19(21)18-27-24(29)26-6-2/h9-10,12-15,17,28H,5-8,11,16,18H2,1-4H3,(H2,26,27,29)
InChIKeyIITIBFWSYVGQBN-UHFFFAOYSA-N
XLogP6.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea
CID 11555038
2-[2,5-bis(hydroxymethyl)phenyl]-5-(2-methyloctan-2-yl)phenol;methanol
CID 142867085
N-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]furan-2-carboxamide
CID 11511736
5-(2-methyloctan-2-yl)-2-pyridin-4-ylphenol
CID 135505763
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
1-butyl-3-[(2-hydroxyphenyl)methyl]urea
CID 115598931
N-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 11713364
4-[5-(2-methyloctan-2-yl)-2-phenylphenyl]phenol
CID 174529240
bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
CID 87330010
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
N-[(2-hydroxyphenyl)methyl]octadecanamide
CID 154122787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea (CID 11596397) is 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea is CCCCCCC(C)(C)c1ccc(-c2ccccc2CNC(=O)NCC)c(O)c1.
What is the InChIKey of 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea?
The InChIKey is IITIBFWSYVGQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-5-7-8-11-16-25(3,4)20-14-15-22(23(28)17-20)21-13-10-9-12-19(21)18-27-24(29)26-6-2/h9-10,12-15,17,28H,5-8,11,16,18H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea?
1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea has a molecular weight of 396.58 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 11596397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).