1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea

C17H21N3O4 — CID 112975469

IUPAC1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cccc(OCCNC(=O)NCc2cccnc2)c1OC
InChIInChI=1S/C17H21N3O4/c1-22-14-6-3-7-15(16(14)23-2)24-10-9-19-17(21)20-12-13-5-4-8-18-11-13/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyPUZVDZPPZMMFAA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.98
Rot. Bonds8

About 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea

1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 112975469) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID112975469
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cccc(OCCNC(=O)NCc2cccnc2)c1OC
InChIInChI=1S/C17H21N3O4/c1-22-14-6-3-7-15(16(14)23-2)24-10-9-19-17(21)20-12-13-5-4-8-18-11-13/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyPUZVDZPPZMMFAA-UHFFFAOYSA-N
XLogP1.98
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
1-butyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]urea
CID 112975433
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 60573209
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971392
1-[(3-methoxy-4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 60569732
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
N-[2-(2,3-dimethoxyphenoxy)ethyl]-2-phenylacetamide
CID 113101933
3,4,5-trimethoxy-N-[2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 4543569
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112975521
N-[2-(2,3-dimethoxyphenoxy)ethyl]furan-2-carboxamide
CID 113101908
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(4-fluorophenyl)urea
CID 112975532
4-methoxy-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 4910202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea (CID 112975469) is 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea is COc1cccc(OCCNC(=O)NCc2cccnc2)c1OC.
What is the InChIKey of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is PUZVDZPPZMMFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-22-14-6-3-7-15(16(14)23-2)24-10-9-19-17(21)20-12-13-5-4-8-18-11-13/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 331.37 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 112975469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).