1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea

C13H29N3O4 — CID 87107272

IUPAC1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea
SMILESCCNC(=O)NCCCOCCOCCOCCCN
InChIInChI=1S/C13H29N3O4/c1-2-15-13(17)16-6-4-8-19-10-12-20-11-9-18-7-3-5-14/h2-12,14H2,1H3,(H2,15,16,17)
InChIKeyBOJKDKKCTACNOG-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.09
Rot. Bonds14

About 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea

1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea (PubChem CID 87107272) has the molecular formula C13H29N3O4 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea
PubChem CID87107272
Molecular FormulaC13H29N3O4
Molecular Weight291.39 g/mol
Exact Mass291.22
IUPAC Name1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea
SMILESCCNC(=O)NCCCOCCOCCOCCCN
InChIInChI=1S/C13H29N3O4/c1-2-15-13(17)16-6-4-8-19-10-12-20-11-9-18-7-3-5-14/h2-12,14H2,1H3,(H2,15,16,17)
InChIKeyBOJKDKKCTACNOG-UHFFFAOYSA-N
XLogP0.09
TPSA94.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea?
The IUPAC name of 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea (CID 87107272) is 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea?
The canonical SMILES for 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea is CCNC(=O)NCCCOCCOCCOCCCN.
What is the InChIKey of 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea?
The InChIKey is BOJKDKKCTACNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O4/c1-2-15-13(17)16-6-4-8-19-10-12-20-11-9-18-7-3-5-14/h2-12,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea?
1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea has a molecular weight of 291.39 g/mol, XLogP of 0.09, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethylurea is sourced from PubChem (CID 87107272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).