1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea

C12H27N3O3 — CID 22381172

IUPAC1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea
SMILESCCCCNCCOCCOCCNC(=O)NC
InChIInChI=1S/C12H27N3O3/c1-3-4-5-14-6-8-17-10-11-18-9-7-15-12(16)13-2/h14H,3-11H2,1-2H3,(H2,13,15,16)
InChIKeyVBKDMSFMUSMTDM-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.34
Rot. Bonds12

About 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea

1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea (PubChem CID 22381172) has the molecular formula C12H27N3O3 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea
PubChem CID22381172
Molecular FormulaC12H27N3O3
Molecular Weight261.37 g/mol
Exact Mass261.21
IUPAC Name1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea
SMILESCCCCNCCOCCOCCNC(=O)NC
InChIInChI=1S/C12H27N3O3/c1-3-4-5-14-6-8-17-10-11-18-9-7-15-12(16)13-2/h14H,3-11H2,1-2H3,(H2,13,15,16)
InChIKeyVBKDMSFMUSMTDM-UHFFFAOYSA-N
XLogP0.34
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea (CID 22381172) is 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea is CCCCNCCOCCOCCNC(=O)NC.
What is the InChIKey of 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea?
The InChIKey is VBKDMSFMUSMTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3/c1-3-4-5-14-6-8-17-10-11-18-9-7-15-12(16)13-2/h14H,3-11H2,1-2H3,(H2,13,15,16).
What are the key properties of 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea?
1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea has a molecular weight of 261.37 g/mol, XLogP of 0.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethyl]-3-methylurea is sourced from PubChem (CID 22381172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).