1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea

C21H26N2O3 — CID 129039023

IUPAC1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C21H26N2O3/c1-13-10-15(3)20(11-14(13)2)26-12-18-17(16-8-9-16)6-5-7-19(18)23(25)21(24)22-4/h5-7,10-11,16,25H,8-9,12H2,1-4H3,(H,22,24)
InChIKeyKZKBCCOLPLXALA-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.60
Rot. Bonds5

About 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea

1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea (PubChem CID 129039023) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
PubChem CID129039023
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C21H26N2O3/c1-13-10-15(3)20(11-14(13)2)26-12-18-17(16-8-9-16)6-5-7-19(18)23(25)21(24)22-4/h5-7,10-11,16,25H,8-9,12H2,1-4H3,(H,22,24)
InChIKeyKZKBCCOLPLXALA-UHFFFAOYSA-N
XLogP4.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.60
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

methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
CID 129038845
N-[3-cyclopropyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126588218
1-[2-[(4-fluoro-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1-hydroxy-3-methylurea
CID 144932805
S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
CID 122646349
S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)
CID 160898470
methyl N-[3-cyclopropyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038804
1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 126515595
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039138
N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 129038909
3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
CID 121367519
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea (CID 129039023) is 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea is CNC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
The InChIKey is KZKBCCOLPLXALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-10-15(3)20(11-14(13)2)26-12-18-17(16-8-9-16)6-5-7-19(18)23(25)21(24)22-4/h5-7,10-11,16,25H,8-9,12H2,1-4H3,(H,22,24).
What are the key properties of 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea?
1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea has a molecular weight of 354.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 129039023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).