1-butyl-3-(dimethylamino)urea

C7H17N3O — CID 4617220

IUPAC1-butyl-3-(dimethylamino)urea
SMILESCCCCNC(=O)NN(C)C
InChIInChI=1S/C7H17N3O/c1-4-5-6-8-7(11)9-10(2)3/h4-6H2,1-3H3,(H2,8,9,11)
InChIKeyFBACDJQQMZOKFM-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.56
Rot. Bonds4

About 1-butyl-3-(dimethylamino)urea

1-butyl-3-(dimethylamino)urea (PubChem CID 4617220) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-butyl-3-(dimethylamino)urea.

Molecular Properties

Compound Name1-butyl-3-(dimethylamino)urea
PubChem CID4617220
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name1-butyl-3-(dimethylamino)urea
SMILESCCCCNC(=O)NN(C)C
InChIInChI=1S/C7H17N3O/c1-4-5-6-8-7(11)9-10(2)3/h4-6H2,1-3H3,(H2,8,9,11)
InChIKeyFBACDJQQMZOKFM-UHFFFAOYSA-N
XLogP0.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(dimethylamino)urea?
The IUPAC name of 1-butyl-3-(dimethylamino)urea (CID 4617220) is 1-butyl-3-(dimethylamino)urea.
What is the SMILES notation for 1-butyl-3-(dimethylamino)urea?
The canonical SMILES for 1-butyl-3-(dimethylamino)urea is CCCCNC(=O)NN(C)C.
What is the InChIKey of 1-butyl-3-(dimethylamino)urea?
The InChIKey is FBACDJQQMZOKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-4-5-6-8-7(11)9-10(2)3/h4-6H2,1-3H3,(H2,8,9,11).
What are the key properties of 1-butyl-3-(dimethylamino)urea?
1-butyl-3-(dimethylamino)urea has a molecular weight of 159.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(dimethylamino)urea is sourced from PubChem (CID 4617220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).