1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C22H28ClN3O2 — CID 14514736

IUPAC1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c23-19-8-10-20(11-9-19)25-22(27)24-12-5-15-28-21-7-4-6-18(16-21)17-26-13-2-1-3-14-26/h4,6-11,16H,1-3,5,12-15,17H2,(H2,24,25,27)
InChIKeySYJATSPSHVYKOS-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.92
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514736) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514736
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c23-19-8-10-20(11-9-19)25-22(27)24-12-5-15-28-21-7-4-6-18(16-21)17-26-13-2-1-3-14-26/h4,6-11,16H,1-3,5,12-15,17H2,(H2,24,25,27)
InChIKeySYJATSPSHVYKOS-UHFFFAOYSA-N
XLogP4.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.92
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

AG-26
CID 727787
1-(4-Chloro-phenyl)-6-(3-phenoxy-phenyl)-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 11257841
1-(4-Chloro-phenyl)-3-[4-(4-fluoro-phenoxy)-cyclohexyl]-urea
CID 11581328
1-(4-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 727786
1-{3-[(3-Chloro-5-Methoxybenzyl)amino]propyl}-3-Phenylurea
CID 60195001
1-[2-(4-Chloro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10927348
6-(3-Benzyloxy-phenyl)-1-(4-chloro-phenyl)-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 11188944
1-(4-Chlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
CID 71625710
1-(3,5-Dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
CID 71625711
1-(3,5-Dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
CID 71625712
1-(3-Chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
CID 90656233
N-[(3-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9156648

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514736) is 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is SYJATSPSHVYKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c23-19-8-10-20(11-9-19)25-22(27)24-12-5-15-28-21-7-4-6-18(16-21)17-26-13-2-1-3-14-26/h4,6-11,16H,1-3,5,12-15,17H2,(H2,24,25,27).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 401.94 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).