1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea

C17H21N3O2 — CID 60573209

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(C)cc(OCCNC(=O)NCc2cccnc2)c1
InChIInChI=1S/C17H21N3O2/c1-13-8-14(2)10-16(9-13)22-7-6-19-17(21)20-12-15-4-3-5-18-11-15/h3-5,8-11H,6-7,12H2,1-2H3,(H2,19,20,21)
InChIKeyCSNGTBDQKCDHJN-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.58
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 60573209) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID60573209
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(C)cc(OCCNC(=O)NCc2cccnc2)c1
InChIInChI=1S/C17H21N3O2/c1-13-8-14(2)10-16(9-13)22-7-6-19-17(21)20-12-15-4-3-5-18-11-15/h3-5,8-11H,6-7,12H2,1-2H3,(H2,19,20,21)
InChIKeyCSNGTBDQKCDHJN-UHFFFAOYSA-N
XLogP2.58
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 52743823
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112975469
1-[(3-methoxy-4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 60569732
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(furan-2-ylmethyl)urea
CID 112973955
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 21173810
1-[2-(3-chlorophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112970737
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-hydroxypropyl)urea
CID 110904066
1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112973945

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea (CID 60573209) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea is Cc1cc(C)cc(OCCNC(=O)NCc2cccnc2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is CSNGTBDQKCDHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-8-14(2)10-16(9-13)22-7-6-19-17(21)20-12-15-4-3-5-18-11-15/h3-5,8-11H,6-7,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 299.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 60573209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).