1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea

C25H34ClN3O5 — CID 66653268

IUPAC1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea
SMILESO=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C25H34ClN3O5/c26-19-4-3-5-20(16-19)29-25(31)28-13-12-27-17-21(30)18-34-24-10-8-23(9-11-24)33-15-14-32-22-6-1-2-7-22/h3-5,8-11,16,21-22,27,30H,1-2,6-7,12-15,17-18H2,(H2,28,29,31)
InChIKeyIMCUOTHFJIPMIY-UHFFFAOYSA-N
MW492.02 g/mol
LogP3.83
Rot. Bonds14

About 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea

1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea (PubChem CID 66653268) has the molecular formula C25H34ClN3O5 and a molecular weight of 492.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea
PubChem CID66653268
Molecular FormulaC25H34ClN3O5
Molecular Weight492.02 g/mol
Exact Mass491.22
IUPAC Name1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea
SMILESO=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C25H34ClN3O5/c26-19-4-3-5-20(16-19)29-25(31)28-13-12-27-17-21(30)18-34-24-10-8-23(9-11-24)33-15-14-32-22-6-1-2-7-22/h3-5,8-11,16,21-22,27,30H,1-2,6-7,12-15,17-18H2,(H2,28,29,31)
InChIKeyIMCUOTHFJIPMIY-UHFFFAOYSA-N
XLogP3.83
TPSA101.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea (CID 66653268) is 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea is O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea?
The InChIKey is IMCUOTHFJIPMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5/c26-19-4-3-5-20(16-19)29-25(31)28-13-12-27-17-21(30)18-34-24-10-8-23(9-11-24)33-15-14-32-22-6-1-2-7-22/h3-5,8-11,16,21-22,27,30H,1-2,6-7,12-15,17-18H2,(H2,28,29,31).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea?
1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea has a molecular weight of 492.02 g/mol, XLogP of 3.83, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea is sourced from PubChem (CID 66653268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).