3-heptan-2-yl-1,1-dimethylurea

C10H22N2O — CID 115578838

IUPAC3-heptan-2-yl-1,1-dimethylurea
SMILESCCCCCC(C)NC(=O)N(C)C
InChIInChI=1S/C10H22N2O/c1-5-6-7-8-9(2)11-10(13)12(3)4/h9H,5-8H2,1-4H3,(H,11,13)
InChIKeyMYVBLPOJOACEEH-UHFFFAOYSA-N
MW186.30 g/mol
LogP2.23
Rot. Bonds5

About 3-heptan-2-yl-1,1-dimethylurea

3-heptan-2-yl-1,1-dimethylurea (PubChem CID 115578838) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 3-heptan-2-yl-1,1-dimethylurea.

Molecular Properties

Compound Name3-heptan-2-yl-1,1-dimethylurea
PubChem CID115578838
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name3-heptan-2-yl-1,1-dimethylurea
SMILESCCCCCC(C)NC(=O)N(C)C
InChIInChI=1S/C10H22N2O/c1-5-6-7-8-9(2)11-10(13)12(3)4/h9H,5-8H2,1-4H3,(H,11,13)
InChIKeyMYVBLPOJOACEEH-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-heptan-2-yl-1,1-dimethylurea?
The IUPAC name of 3-heptan-2-yl-1,1-dimethylurea (CID 115578838) is 3-heptan-2-yl-1,1-dimethylurea.
What is the SMILES notation for 3-heptan-2-yl-1,1-dimethylurea?
The canonical SMILES for 3-heptan-2-yl-1,1-dimethylurea is CCCCCC(C)NC(=O)N(C)C.
What is the InChIKey of 3-heptan-2-yl-1,1-dimethylurea?
The InChIKey is MYVBLPOJOACEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-5-6-7-8-9(2)11-10(13)12(3)4/h9H,5-8H2,1-4H3,(H,11,13).
What are the key properties of 3-heptan-2-yl-1,1-dimethylurea?
3-heptan-2-yl-1,1-dimethylurea has a molecular weight of 186.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yl-1,1-dimethylurea is sourced from PubChem (CID 115578838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).