1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea

C12H21N3O3 — CID 71792735

IUPAC1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea
SMILESCOCCNC(=O)NCC#CCN1CCOCC1
InChIInChI=1S/C12H21N3O3/c1-17-9-5-14-12(16)13-4-2-3-6-15-7-10-18-11-8-15/h4-11H2,1H3,(H2,13,14,16)
InChIKeyNYVODAVHTGOVBH-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.73
Rot. Bonds5

About 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea

1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea (PubChem CID 71792735) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea
PubChem CID71792735
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea
SMILESCOCCNC(=O)NCC#CCN1CCOCC1
InChIInChI=1S/C12H21N3O3/c1-17-9-5-14-12(16)13-4-2-3-6-15-7-10-18-11-8-15/h4-11H2,1H3,(H2,13,14,16)
InChIKeyNYVODAVHTGOVBH-UHFFFAOYSA-N
XLogP-0.73
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea (CID 71792735) is 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea is COCCNC(=O)NCC#CCN1CCOCC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The InChIKey is NYVODAVHTGOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-17-9-5-14-12(16)13-4-2-3-6-15-7-10-18-11-8-15/h4-11H2,1H3,(H2,13,14,16).
What are the key properties of 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea?
1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea has a molecular weight of 255.32 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(4-morpholin-4-ylbut-2-ynyl)urea is sourced from PubChem (CID 71792735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).