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

C9H17N3O — CID 15167047

IUPAC1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CC#CCN(C)C
InChIInChI=1S/C9H17N3O/c1-10-9(13)12(4)8-6-5-7-11(2)3/h7-8H2,1-4H3,(H,10,13)
InChIKeyYNDZUBMXEBSYAC-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.18
Rot. Bonds2

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

1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea (PubChem CID 15167047) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea
PubChem CID15167047
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CC#CCN(C)C
InChIInChI=1S/C9H17N3O/c1-10-9(13)12(4)8-6-5-7-11(2)3/h7-8H2,1-4H3,(H,10,13)
InChIKeyYNDZUBMXEBSYAC-UHFFFAOYSA-N
XLogP-0.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.18
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-(dimethylamino)but-2-ynyl]-1,3-dimethylurea?
The IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea (CID 15167047) is 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea is CNC(=O)N(C)CC#CCN(C)C.
What is the InChIKey of 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea?
The InChIKey is YNDZUBMXEBSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-10-9(13)12(4)8-6-5-7-11(2)3/h7-8H2,1-4H3,(H,10,13).
What are the key properties of 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea?
1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea has a molecular weight of 183.25 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)but-2-ynyl]-1,3-dimethylurea is sourced from PubChem (CID 15167047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).