1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea

C13H23N3O — CID 71341658

IUPAC1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea
SMILESCC(C#CCN1CCCC1)N(C)C(=O)N(C)C
InChIInChI=1S/C13H23N3O/c1-12(15(4)13(17)14(2)3)8-7-11-16-9-5-6-10-16/h12H,5-6,9-11H2,1-4H3
InChIKeyXOTKQKULKMCIHW-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.09
Rot. Bonds2

About 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea

1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea (PubChem CID 71341658) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea
PubChem CID71341658
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea
SMILESCC(C#CCN1CCCC1)N(C)C(=O)N(C)C
InChIInChI=1S/C13H23N3O/c1-12(15(4)13(17)14(2)3)8-7-11-16-9-5-6-10-16/h12H,5-6,9-11H2,1-4H3
InChIKeyXOTKQKULKMCIHW-UHFFFAOYSA-N
XLogP1.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.09
H-Bond Donors ≤ 50
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 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
The IUPAC name of 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea (CID 71341658) is 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea.
What is the SMILES notation for 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
The canonical SMILES for 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea is CC(C#CCN1CCCC1)N(C)C(=O)N(C)C.
What is the InChIKey of 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
The InChIKey is XOTKQKULKMCIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-12(15(4)13(17)14(2)3)8-7-11-16-9-5-6-10-16/h12H,5-6,9-11H2,1-4H3.
What are the key properties of 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea has a molecular weight of 237.35 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea is sourced from PubChem (CID 71341658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).