1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea

C12H27N3O — CID 22381177

IUPAC1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea
SMILESCCCCNCC(C)(C)CNC(=O)NCC
InChIInChI=1S/C12H27N3O/c1-5-7-8-13-9-12(3,4)10-15-11(16)14-6-2/h13H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyNEZICDVFMIZOEX-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.72
Rot. Bonds8

About 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea

1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea (PubChem CID 22381177) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea
PubChem CID22381177
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea
SMILESCCCCNCC(C)(C)CNC(=O)NCC
InChIInChI=1S/C12H27N3O/c1-5-7-8-13-9-12(3,4)10-15-11(16)14-6-2/h13H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyNEZICDVFMIZOEX-UHFFFAOYSA-N
XLogP1.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea 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-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea?
The IUPAC name of 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea (CID 22381177) is 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea.
What is the SMILES notation for 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea?
The canonical SMILES for 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea is CCCCNCC(C)(C)CNC(=O)NCC.
What is the InChIKey of 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea?
The InChIKey is NEZICDVFMIZOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-7-8-13-9-12(3,4)10-15-11(16)14-6-2/h13H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea?
1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea has a molecular weight of 229.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butylamino)-2,2-dimethylpropyl]-3-ethylurea is sourced from PubChem (CID 22381177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).