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

C9H18N2O2 — CID 108910917

IUPAC1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCOCCNC(=O)N/C=C/C(C)C
InChIInChI=1S/C9H18N2O2/c1-8(2)4-5-10-9(12)11-6-7-13-3/h4-5,8H,6-7H2,1-3H3,(H2,10,11,12)/b5-4+
InChIKeyQCUKHIJYFXQEJR-SNAWJCMRSA-N
MW186.25 g/mol
LogP1.10
Rot. Bonds5

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

1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea (PubChem CID 108910917) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea
PubChem CID108910917
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCOCCNC(=O)N/C=C/C(C)C
InChIInChI=1S/C9H18N2O2/c1-8(2)4-5-10-9(12)11-6-7-13-3/h4-5,8H,6-7H2,1-3H3,(H2,10,11,12)/b5-4+
InChIKeyQCUKHIJYFXQEJR-SNAWJCMRSA-N
XLogP1.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.10
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-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea (CID 108910917) is 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea is COCCNC(=O)N/C=C/C(C)C.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea?
The InChIKey is QCUKHIJYFXQEJR-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-8(2)4-5-10-9(12)11-6-7-13-3/h4-5,8H,6-7H2,1-3H3,(H2,10,11,12)/b5-4+.
What are the key properties of 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea?
1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea has a molecular weight of 186.25 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(E)-3-methylbut-1-enyl]urea is sourced from PubChem (CID 108910917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).