3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea

C11H21N3O2 — CID 83116673

IUPAC3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCC1CCC=CO1
InChIInChI=1S/C11H21N3O2/c1-14(2)11(15)13-7-6-12-9-10-5-3-4-8-16-10/h4,8,10,12H,3,5-7,9H2,1-2H3,(H,13,15)
InChIKeyAMJABDMDCRAQNK-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.54
Rot. Bonds5

About 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea

3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea (PubChem CID 83116673) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea
PubChem CID83116673
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCC1CCC=CO1
InChIInChI=1S/C11H21N3O2/c1-14(2)11(15)13-7-6-12-9-10-5-3-4-8-16-10/h4,8,10,12H,3,5-7,9H2,1-2H3,(H,13,15)
InChIKeyAMJABDMDCRAQNK-UHFFFAOYSA-N
XLogP0.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea (CID 83116673) is 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCC1CCC=CO1.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea?
The InChIKey is AMJABDMDCRAQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-14(2)11(15)13-7-6-12-9-10-5-3-4-8-16-10/h4,8,10,12H,3,5-7,9H2,1-2H3,(H,13,15).
What are the key properties of 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea?
3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea has a molecular weight of 227.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).