1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea

C12H27N3O2 — CID 22381256

IUPAC1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea
SMILESCCCCNC(=O)NCCCOCCCNC
InChIInChI=1S/C12H27N3O2/c1-3-4-8-14-12(16)15-9-6-11-17-10-5-7-13-2/h13H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyZRQYGVMNVWFYQL-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.10
Rot. Bonds11

About 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea

1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea (PubChem CID 22381256) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea
PubChem CID22381256
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea
SMILESCCCCNC(=O)NCCCOCCCNC
InChIInChI=1S/C12H27N3O2/c1-3-4-8-14-12(16)15-9-6-11-17-10-5-7-13-2/h13H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyZRQYGVMNVWFYQL-UHFFFAOYSA-N
XLogP1.10
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea?
The IUPAC name of 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea (CID 22381256) is 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea.
What is the SMILES notation for 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea?
The canonical SMILES for 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea is CCCCNC(=O)NCCCOCCCNC.
What is the InChIKey of 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea?
The InChIKey is ZRQYGVMNVWFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-3-4-8-14-12(16)15-9-6-11-17-10-5-7-13-2/h13H,3-11H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea?
1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea has a molecular weight of 245.37 g/mol, XLogP of 1.10, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[3-(methylamino)propoxy]propyl]urea is sourced from PubChem (CID 22381256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).