1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea

C10H19N3O — CID 15167053

IUPAC1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea
SMILESCCN(CC#CCN(C)C)C(=O)NC
InChIInChI=1S/C10H19N3O/c1-5-13(10(14)11-2)9-7-6-8-12(3)4/h5,8-9H2,1-4H3,(H,11,14)
InChIKeyGGQRZZQVAVKXIZ-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.21
Rot. Bonds3

About 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea

1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea (PubChem CID 15167053) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea
PubChem CID15167053
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea
SMILESCCN(CC#CCN(C)C)C(=O)NC
InChIInChI=1S/C10H19N3O/c1-5-13(10(14)11-2)9-7-6-8-12(3)4/h5,8-9H2,1-4H3,(H,11,14)
InChIKeyGGQRZZQVAVKXIZ-UHFFFAOYSA-N
XLogP0.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.21
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-ethyl-3-methylurea?
The IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea (CID 15167053) is 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea.
What is the SMILES notation for 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea?
The canonical SMILES for 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea is CCN(CC#CCN(C)C)C(=O)NC.
What is the InChIKey of 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea?
The InChIKey is GGQRZZQVAVKXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-5-13(10(14)11-2)9-7-6-8-12(3)4/h5,8-9H2,1-4H3,(H,11,14).
What are the key properties of 1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea?
1-[4-(dimethylamino)but-2-ynyl]-1-ethyl-3-methylurea has a molecular weight of 197.28 g/mol, XLogP of 0.21, 3 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-ethyl-3-methylurea is sourced from PubChem (CID 15167053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).