1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea

C21H28N2O3 — CID 126587966

IUPAC1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea
SMILESCCc1ccc(OCc2cccc(C(C)C)c2N(O)C(=O)NC)c(C)c1
InChIInChI=1S/C21H28N2O3/c1-6-16-10-11-19(15(4)12-16)26-13-17-8-7-9-18(14(2)3)20(17)23(25)21(24)22-5/h7-12,14,25H,6,13H2,1-5H3,(H,22,24)
InChIKeyMCQXDJWAPMUCCS-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.79
Rot. Bonds6

About 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea

1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea (PubChem CID 126587966) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea
PubChem CID126587966
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea
SMILESCCc1ccc(OCc2cccc(C(C)C)c2N(O)C(=O)NC)c(C)c1
InChIInChI=1S/C21H28N2O3/c1-6-16-10-11-19(15(4)12-16)26-13-17-8-7-9-18(14(2)3)20(17)23(25)21(24)22-5/h7-12,14,25H,6,13H2,1-5H3,(H,22,24)
InChIKeyMCQXDJWAPMUCCS-UHFFFAOYSA-N
XLogP4.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
CID 126587969
1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 126515595
N-but-1-en-2-yl-2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylaniline
CID 129049206
N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589342
N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589180
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515841
1-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126589307
ethyl N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126588557
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249
1-[5-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515823

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea (CID 126587966) is 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea is CCc1ccc(OCc2cccc(C(C)C)c2N(O)C(=O)NC)c(C)c1.
What is the InChIKey of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea?
The InChIKey is MCQXDJWAPMUCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-16-10-11-19(15(4)12-16)26-13-17-8-7-9-18(14(2)3)20(17)23(25)21(24)22-5/h7-12,14,25H,6,13H2,1-5H3,(H,22,24).
What are the key properties of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea?
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea has a molecular weight of 356.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 126587966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).