1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea

C16H25N3O2 — CID 2198296

IUPAC1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESCCOc1ccc(NC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C16H25N3O2/c1-2-21-15-8-6-14(7-9-15)18-16(20)17-10-5-13-19-11-3-4-12-19/h6-9H,2-5,10-13H2,1H3,(H2,17,18,20)
InChIKeyCYANMGMMMNOADG-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.69
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea

1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 2198296) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID2198296
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESCCOc1ccc(NC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C16H25N3O2/c1-2-21-15-8-6-14(7-9-15)18-16(20)17-10-5-13-19-11-3-4-12-19/h6-9H,2-5,10-13H2,1H3,(H2,17,18,20)
InChIKeyCYANMGMMMNOADG-UHFFFAOYSA-N
XLogP2.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea (CID 2198296) is 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea is CCOc1ccc(NC(=O)NCCCN2CCCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is CYANMGMMMNOADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-21-15-8-6-14(7-9-15)18-16(20)17-10-5-13-19-11-3-4-12-19/h6-9H,2-5,10-13H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 291.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 2198296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).