1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea

C8H16N2O2 — CID 108910544

IUPAC1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea
SMILESCC/C=C/NC(=O)NCCOC
InChIInChI=1S/C8H16N2O2/c1-3-4-5-9-8(11)10-6-7-12-2/h4-5H,3,6-7H2,1-2H3,(H2,9,10,11)/b5-4+
InChIKeyVNDHVHNVSWKCPY-SNAWJCMRSA-N
MW172.23 g/mol
LogP0.86
Rot. Bonds5

About 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea

1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea (PubChem CID 108910544) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea
PubChem CID108910544
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea
SMILESCC/C=C/NC(=O)NCCOC
InChIInChI=1S/C8H16N2O2/c1-3-4-5-9-8(11)10-6-7-12-2/h4-5H,3,6-7H2,1-2H3,(H2,9,10,11)/b5-4+
InChIKeyVNDHVHNVSWKCPY-SNAWJCMRSA-N
XLogP0.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea (CID 108910544) is 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea is CC/C=C/NC(=O)NCCOC.
What is the InChIKey of 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea?
The InChIKey is VNDHVHNVSWKCPY-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-4-5-9-8(11)10-6-7-12-2/h4-5H,3,6-7H2,1-2H3,(H2,9,10,11)/b5-4+.
What are the key properties of 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea?
1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea has a molecular weight of 172.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 108910544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).