1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

C22H30N2O2 — CID 112974315

IUPAC1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)N(Cc2ccccc2)C(C)C)c1C
InChIInChI=1S/C22H30N2O2/c1-16(2)24(15-20-9-7-6-8-10-20)22(25)23-13-14-26-21-18(4)12-11-17(3)19(21)5/h6-12,16H,13-15H2,1-5H3,(H,23,25)
InChIKeyRIVNEGMYYPETAD-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.61
Rot. Bonds7

About 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974315) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974315
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)N(Cc2ccccc2)C(C)C)c1C
InChIInChI=1S/C22H30N2O2/c1-16(2)24(15-20-9-7-6-8-10-20)22(25)23-13-14-26-21-18(4)12-11-17(3)19(21)5/h6-12,16H,13-15H2,1-5H3,(H,23,25)
InChIKeyRIVNEGMYYPETAD-UHFFFAOYSA-N
XLogP4.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112971419
1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
CID 112971306
1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
CID 108881235
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112975497
1-methyl-1-phenyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974328
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea
CID 108881750
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974315) is 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is Cc1ccc(C)c(OCCNC(=O)N(Cc2ccccc2)C(C)C)c1C.
What is the InChIKey of 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is RIVNEGMYYPETAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-16(2)24(15-20-9-7-6-8-10-20)22(25)23-13-14-26-21-18(4)12-11-17(3)19(21)5/h6-12,16H,13-15H2,1-5H3,(H,23,25).
What are the key properties of 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea has a molecular weight of 354.49 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).