1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea

C9H16N2O2 — CID 131084323

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCC1=CCOCC1
InChIInChI=1S/C9H16N2O2/c1-10-9(12)11-5-2-8-3-6-13-7-4-8/h3H,2,4-7H2,1H3,(H2,10,11,12)
InChIKeyNHRXNIUNQRWREL-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.65
Rot. Bonds3

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea (PubChem CID 131084323) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea
PubChem CID131084323
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCC1=CCOCC1
InChIInChI=1S/C9H16N2O2/c1-10-9(12)11-5-2-8-3-6-13-7-4-8/h3H,2,4-7H2,1H3,(H2,10,11,12)
InChIKeyNHRXNIUNQRWREL-UHFFFAOYSA-N
XLogP0.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea (CID 131084323) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea is CNC(=O)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea?
The InChIKey is NHRXNIUNQRWREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-10-9(12)11-5-2-8-3-6-13-7-4-8/h3H,2,4-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea has a molecular weight of 184.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea is sourced from PubChem (CID 131084323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).