1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea

C9H20N2O2 — CID 89228439

IUPAC1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea
SMILESCCCC(O)(CC)N(C)C(=O)NC
InChIInChI=1S/C9H20N2O2/c1-5-7-9(13,6-2)11(4)8(12)10-3/h13H,5-7H2,1-4H3,(H,10,12)
InChIKeyDMOXPKBIZNDYMJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.16
Rot. Bonds4

About 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea

1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea (PubChem CID 89228439) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea.

Molecular Properties

Compound Name1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea
PubChem CID89228439
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea
SMILESCCCC(O)(CC)N(C)C(=O)NC
InChIInChI=1S/C9H20N2O2/c1-5-7-9(13,6-2)11(4)8(12)10-3/h13H,5-7H2,1-4H3,(H,10,12)
InChIKeyDMOXPKBIZNDYMJ-UHFFFAOYSA-N
XLogP1.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea?
The IUPAC name of 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea (CID 89228439) is 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea.
What is the SMILES notation for 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea?
The canonical SMILES for 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea is CCCC(O)(CC)N(C)C(=O)NC.
What is the InChIKey of 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea?
The InChIKey is DMOXPKBIZNDYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-5-7-9(13,6-2)11(4)8(12)10-3/h13H,5-7H2,1-4H3,(H,10,12).
What are the key properties of 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea?
1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea has a molecular weight of 188.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyhexan-3-yl)-1,3-dimethylurea is sourced from PubChem (CID 89228439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).