1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea

C11H19N3O — CID 15669683

IUPAC1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea
SMILESCNC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C11H19N3O/c1-12-11(15)13(2)7-3-4-8-14-9-5-6-10-14/h5-10H2,1-2H3,(H,12,15)
InChIKeyTXMQVJDFFQKGSF-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.36
Rot. Bonds2

About 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea

1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea (PubChem CID 15669683) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea
PubChem CID15669683
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea
SMILESCNC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C11H19N3O/c1-12-11(15)13(2)7-3-4-8-14-9-5-6-10-14/h5-10H2,1-2H3,(H,12,15)
InChIKeyTXMQVJDFFQKGSF-UHFFFAOYSA-N
XLogP0.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The IUPAC name of 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea (CID 15669683) is 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea.
What is the SMILES notation for 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The canonical SMILES for 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea is CNC(=O)N(C)CC#CCN1CCCC1.
What is the InChIKey of 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The InChIKey is TXMQVJDFFQKGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-12-11(15)13(2)7-3-4-8-14-9-5-6-10-14/h5-10H2,1-2H3,(H,12,15).
What are the key properties of 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea has a molecular weight of 209.29 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea is sourced from PubChem (CID 15669683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).