1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea

C21H26N2O3 — CID 126515595

IUPAC1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
SMILESCCc1ccc(OCc2cccc(C3CC3)c2N(O)C(=O)NC)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-4-15-8-11-19(14(2)12-15)26-13-17-6-5-7-18(16-9-10-16)20(17)23(25)21(24)22-3/h5-8,11-12,16,25H,4,9-10,13H2,1-3H3,(H,22,24)
InChIKeyLLCGJYGLKKOKGS-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.55
Rot. Bonds6

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

1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea (PubChem CID 126515595) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
PubChem CID126515595
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
SMILESCCc1ccc(OCc2cccc(C3CC3)c2N(O)C(=O)NC)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-4-15-8-11-19(14(2)12-15)26-13-17-6-5-7-18(16-9-10-16)20(17)23(25)21(24)22-3/h5-8,11-12,16,25H,4,9-10,13H2,1-3H3,(H,22,24)
InChIKeyLLCGJYGLKKOKGS-UHFFFAOYSA-N
XLogP4.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea (CID 126515595) is 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea is CCc1ccc(OCc2cccc(C3CC3)c2N(O)C(=O)NC)c(C)c1.
What is the InChIKey of 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
The InChIKey is LLCGJYGLKKOKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-15-8-11-19(14(2)12-15)26-13-17-6-5-7-18(16-9-10-16)20(17)23(25)21(24)22-3/h5-8,11-12,16,25H,4,9-10,13H2,1-3H3,(H,22,24).
What are the key properties of 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea has a molecular weight of 354.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 126515595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).