1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea

C11H21N3O — CID 15167048

IUPAC1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea
SMILESCCN(CC)CC#CCN(C)C(=O)NC
InChIInChI=1S/C11H21N3O/c1-5-14(6-2)10-8-7-9-13(4)11(15)12-3/h5-6,9-10H2,1-4H3,(H,12,15)
InChIKeyKYZAHLKFWKCRCF-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.60
Rot. Bonds4

About 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea

1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea (PubChem CID 15167048) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea
PubChem CID15167048
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea
SMILESCCN(CC)CC#CCN(C)C(=O)NC
InChIInChI=1S/C11H21N3O/c1-5-14(6-2)10-8-7-9-13(4)11(15)12-3/h5-6,9-10H2,1-4H3,(H,12,15)
InChIKeyKYZAHLKFWKCRCF-UHFFFAOYSA-N
XLogP0.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.60
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-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea?
The IUPAC name of 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea (CID 15167048) is 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea is CCN(CC)CC#CCN(C)C(=O)NC.
What is the InChIKey of 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea?
The InChIKey is KYZAHLKFWKCRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-5-14(6-2)10-8-7-9-13(4)11(15)12-3/h5-6,9-10H2,1-4H3,(H,12,15).
What are the key properties of 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea?
1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea has a molecular weight of 211.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)but-2-ynyl]-1,3-dimethylurea is sourced from PubChem (CID 15167048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).