1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea

C18H22N2O3 — CID 108877231

IUPAC1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea
SMILESCCOc1ccccc1OCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-3-22-16-11-7-8-12-17(16)23-14-19-18(21)20(2)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,19,21)
InChIKeyISNPEYQCISRQTA-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.26
Rot. Bonds7

About 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea

1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea (PubChem CID 108877231) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea
PubChem CID108877231
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea
SMILESCCOc1ccccc1OCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-3-22-16-11-7-8-12-17(16)23-14-19-18(21)20(2)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,19,21)
InChIKeyISNPEYQCISRQTA-UHFFFAOYSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]propanamide
CID 56516603
N-benzyl-2,6-dimethoxy-N-methylbenzamide
CID 3333869
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-[2-[(2-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 51087801
3-amino-1-benzyl-1-methylurea
CID 43163959
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid
CID 108877175
N-benzyl-2-(3-ethoxyanilino)-N-methylacetamide
CID 54824566
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-[2-(diethylamino)ethoxy]phenyl]propanamide
CID 56514095
N-benzyl-4-(2-ethoxyanilino)-N-methylpyridine-2-carboxamide
CID 109210957

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea (CID 108877231) is 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea is CCOc1ccccc1OCNC(=O)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea?
The InChIKey is ISNPEYQCISRQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-22-16-11-7-8-12-17(16)23-14-19-18(21)20(2)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,19,21).
What are the key properties of 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea?
1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea has a molecular weight of 314.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea is sourced from PubChem (CID 108877231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).