1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea

C20H24N2O4 — CID 22844518

IUPAC1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea
SMILESCCc1ccc(Oc2cccc([C@@H]3C[C@H]3CN(O)C(=O)N(C)O)c2)cc1
InChIInChI=1S/C20H24N2O4/c1-3-14-7-9-17(10-8-14)26-18-6-4-5-15(11-18)19-12-16(19)13-22(25)20(23)21(2)24/h4-11,16,19,24-25H,3,12-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyDTKYAEQSCLNXID-LPHOPBHVSA-N
MW356.42 g/mol
LogP4.28
Rot. Bonds6

About 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea

1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea (PubChem CID 22844518) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea.

Molecular Properties

Compound Name1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea
PubChem CID22844518
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea
SMILESCCc1ccc(Oc2cccc([C@@H]3C[C@H]3CN(O)C(=O)N(C)O)c2)cc1
InChIInChI=1S/C20H24N2O4/c1-3-14-7-9-17(10-8-14)26-18-6-4-5-15(11-18)19-12-16(19)13-22(25)20(23)21(2)24/h4-11,16,19,24-25H,3,12-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyDTKYAEQSCLNXID-LPHOPBHVSA-N
XLogP4.28
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea?
The IUPAC name of 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea (CID 22844518) is 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea.
What is the SMILES notation for 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea?
The canonical SMILES for 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea is CCc1ccc(Oc2cccc([C@@H]3C[C@H]3CN(O)C(=O)N(C)O)c2)cc1.
What is the InChIKey of 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea?
The InChIKey is DTKYAEQSCLNXID-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-14-7-9-17(10-8-14)26-18-6-4-5-15(11-18)19-12-16(19)13-22(25)20(23)21(2)24/h4-11,16,19,24-25H,3,12-13H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea?
1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea has a molecular weight of 356.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R)-2-[3-(4-ethylphenoxy)phenyl]cyclopropyl]methyl]-1,3-dihydroxy-3-methylurea is sourced from PubChem (CID 22844518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).