1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea

C12H27N3O — CID 22381139

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

About 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea

1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea (PubChem CID 22381139) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea
PubChem CID22381139
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea
SMILESCCCCNC(=O)NCC(C)(C)CNCC
InChIInChI=1S/C12H27N3O/c1-5-7-8-14-11(16)15-10-12(3,4)9-13-6-2/h13H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyWNGUUQLNQOTDLG-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea?
The IUPAC name of 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea (CID 22381139) is 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea?
The canonical SMILES for 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea is CCCCNC(=O)NCC(C)(C)CNCC.
What is the InChIKey of 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea?
The InChIKey is WNGUUQLNQOTDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-7-8-14-11(16)15-10-12(3,4)9-13-6-2/h13H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea?
1-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea 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-butyl-3-[3-(ethylamino)-2,2-dimethylpropyl]urea is sourced from PubChem (CID 22381139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).