1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea

C10H17N3O — CID 15669672

IUPAC1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea
SMILESCN(CC#CCN1CCCC1)C(N)=O
InChIInChI=1S/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)
InChIKeyNSYYEAWIQXWYBA-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.10
Rot. Bonds2

About 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea

1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea (PubChem CID 15669672) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea.

Molecular Properties

Compound Name1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea
PubChem CID15669672
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea
SMILESCN(CC#CCN1CCCC1)C(N)=O
InChIInChI=1S/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)
InChIKeyNSYYEAWIQXWYBA-UHFFFAOYSA-N
XLogP0.10
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.10
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-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The IUPAC name of 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea (CID 15669672) is 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea.
What is the SMILES notation for 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The canonical SMILES for 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea is CN(CC#CCN1CCCC1)C(N)=O.
What is the InChIKey of 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The InChIKey is NSYYEAWIQXWYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14).
What are the key properties of 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea has a molecular weight of 195.27 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea is sourced from PubChem (CID 15669672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).