1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea

C17H20ClN3O2 — CID 112977163

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea
SMILESCc1cc(OCCNC(=O)NCc2ccccn2)cc(C)c1Cl
InChIInChI=1S/C17H20ClN3O2/c1-12-9-15(10-13(2)16(12)18)23-8-7-20-17(22)21-11-14-5-3-4-6-19-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,21,22)
InChIKeyIXANVBPMAYTPDH-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea

1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 112977163) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea
PubChem CID112977163
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea
SMILESCc1cc(OCCNC(=O)NCc2ccccn2)cc(C)c1Cl
InChIInChI=1S/C17H20ClN3O2/c1-12-9-15(10-13(2)16(12)18)23-8-7-20-17(22)21-11-14-5-3-4-6-19-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,21,22)
InChIKeyIXANVBPMAYTPDH-UHFFFAOYSA-N
XLogP3.23
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.23
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

2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 39396825
1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974576
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea
CID 112977247
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081
1-(2-chloro-6-methylphenyl)-3-(pyridin-2-ylmethyl)urea
CID 134086734
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
CID 112977212
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
1-[(2,4-dimethylphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108870672
2-(4-chloro-2,6-dimethylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 9414673
1-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-3-(2-phenoxyethyl)urea
CID 90555843
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]butanamide
CID 113103032
1-[(4-ethoxyphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108890731

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea (CID 112977163) is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea is Cc1cc(OCCNC(=O)NCc2ccccn2)cc(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is IXANVBPMAYTPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-9-15(10-13(2)16(12)18)23-8-7-20-17(22)21-11-14-5-3-4-6-19-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea?
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 333.82 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 112977163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).