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

C12H21N3O — CID 15669685

IUPAC1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea
SMILESCNC(=O)N(C)C(C)C#CCN1CCCC1
InChIInChI=1S/C12H21N3O/c1-11(14(3)12(16)13-2)7-6-10-15-8-4-5-9-15/h11H,4-5,8-10H2,1-3H3,(H,13,16)
InChIKeySECRJGGEIYJCOI-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.75
Rot. Bonds2

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

1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea (PubChem CID 15669685) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea
PubChem CID15669685
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea
SMILESCNC(=O)N(C)C(C)C#CCN1CCCC1
InChIInChI=1S/C12H21N3O/c1-11(14(3)12(16)13-2)7-6-10-15-8-4-5-9-15/h11H,4-5,8-10H2,1-3H3,(H,13,16)
InChIKeySECRJGGEIYJCOI-UHFFFAOYSA-N
XLogP0.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.75
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-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
The IUPAC name of 1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea (CID 15669685) is 1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea.
What is the SMILES notation for 1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
The canonical SMILES for 1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea is CNC(=O)N(C)C(C)C#CCN1CCCC1.
What is the InChIKey of 1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
The InChIKey is SECRJGGEIYJCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-11(14(3)12(16)13-2)7-6-10-15-8-4-5-9-15/h11H,4-5,8-10H2,1-3H3,(H,13,16).
What are the key properties of 1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea?
1,3-dimethyl-1-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea has a molecular weight of 223.32 g/mol, XLogP of 0.75, 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-(5-pyrrolidin-1-ylpent-3-yn-2-yl)urea is sourced from PubChem (CID 15669685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).