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

C26H37N3O5 — CID 56599098

IUPAC1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)c1
InChIInChI=1S/C26H37N3O5/c1-20-5-4-6-21(17-20)29-26(31)28-14-13-27-18-22(30)19-34-25-11-9-24(10-12-25)33-16-15-32-23-7-2-3-8-23/h4-6,9-12,17,22-23,27,30H,2-3,7-8,13-16,18-19H2,1H3,(H2,28,29,31)
InChIKeyFQTUACXTPNGHME-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.48
Rot. Bonds14

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

1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea (PubChem CID 56599098) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea
PubChem CID56599098
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)c1
InChIInChI=1S/C26H37N3O5/c1-20-5-4-6-21(17-20)29-26(31)28-14-13-27-18-22(30)19-34-25-11-9-24(10-12-25)33-16-15-32-23-7-2-3-8-23/h4-6,9-12,17,22-23,27,30H,2-3,7-8,13-16,18-19H2,1H3,(H2,28,29,31)
InChIKeyFQTUACXTPNGHME-UHFFFAOYSA-N
XLogP3.48
TPSA101.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.48
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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Related Compounds

1-(3-chlorophenyl)-3-[2-[[(2R)-3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea
CID 56598568
1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-phenylthiourea
CID 56597319
N-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-2-fluorobenzamide
CID 56597590
4-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]-N-phenylbutanamide
CID 56597316
1-[2-(4-ethoxyphenoxy)ethyl]-3-(3-methylphenyl)urea
CID 27871438
1-cyclopentyloxy-3-(3-methylanilino)propan-2-ol
CID 60902650
1-[2-(cyclopropylamino)ethyl]-3-(3-methylphenyl)urea
CID 62663674
1-cyclohexyloxy-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 62313548
1-cyclopentyloxy-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729329
1-(2-butoxyethyl)-3-(3-methylphenyl)urea
CID 141077224
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-(3-methylphenyl)urea
CID 95634979
1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 118764919

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea (CID 56599098) is 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)c1.
What is the InChIKey of 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea?
The InChIKey is FQTUACXTPNGHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-20-5-4-6-21(17-20)29-26(31)28-14-13-27-18-22(30)19-34-25-11-9-24(10-12-25)33-16-15-32-23-7-2-3-8-23/h4-6,9-12,17,22-23,27,30H,2-3,7-8,13-16,18-19H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea?
1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea has a molecular weight of 471.60 g/mol, XLogP of 3.48, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 56599098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).