1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

C23H31N3O3 — CID 112973086

IUPAC1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCCOc1cccc(OCCNC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C23H31N3O3/c1-3-28-21-5-4-6-22(17-21)29-16-13-24-23(27)25-19-7-9-20(10-8-19)26-14-11-18(2)12-15-26/h4-10,17-18H,3,11-16H2,1-2H3,(H2,24,25,27)
InChIKeyHCDBKIHEUVDVNV-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.52
Rot. Bonds8

About 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (PubChem CID 112973086) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
PubChem CID112973086
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCCOc1cccc(OCCNC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C23H31N3O3/c1-3-28-21-5-4-6-22(17-21)29-16-13-24-23(27)25-19-7-9-20(10-8-19)26-14-11-18(2)12-15-26/h4-10,17-18H,3,11-16H2,1-2H3,(H2,24,25,27)
InChIKeyHCDBKIHEUVDVNV-UHFFFAOYSA-N
XLogP4.52
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112970683
1-(3-methoxypropyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108988147
1-[4-(dimethylamino)phenyl]-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973082
1-[2-(3-fluorophenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112970406
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-naphthalen-2-yloxyethyl)urea
CID 154773806
1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991011
1-cyclopropyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972938
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112974029
1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
CID 47039732
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-(4-ethoxyphenyl)urea
CID 112975715
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 21229720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (CID 112973086) is 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is CCOc1cccc(OCCNC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1.
What is the InChIKey of 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The InChIKey is HCDBKIHEUVDVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-28-21-5-4-6-22(17-21)29-16-13-24-23(27)25-19-7-9-20(10-8-19)26-14-11-18(2)12-15-26/h4-10,17-18H,3,11-16H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea has a molecular weight of 397.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 112973086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).