3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea

C13H26N4O — CID 79161304

IUPAC3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea
SMILES[H]/N=C(\N)C(NC(=O)N(CC)CC)C1CCCCC1
InChIInChI=1S/C13H26N4O/c1-3-17(4-2)13(18)16-11(12(14)15)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3,(H3,14,15)(H,16,18)
InChIKeyRYKLKSBXWMMBPA-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.92
Rot. Bonds5

About 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea

3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea (PubChem CID 79161304) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea
PubChem CID79161304
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea
SMILES[H]/N=C(\N)C(NC(=O)N(CC)CC)C1CCCCC1
InChIInChI=1S/C13H26N4O/c1-3-17(4-2)13(18)16-11(12(14)15)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3,(H3,14,15)(H,16,18)
InChIKeyRYKLKSBXWMMBPA-UHFFFAOYSA-N
XLogP1.92
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea?
The IUPAC name of 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea (CID 79161304) is 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea.
What is the SMILES notation for 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea?
The canonical SMILES for 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea is [H]/N=C(\N)C(NC(=O)N(CC)CC)C1CCCCC1.
What is the InChIKey of 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea?
The InChIKey is RYKLKSBXWMMBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-3-17(4-2)13(18)16-11(12(14)15)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3,(H3,14,15)(H,16,18).
What are the key properties of 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea?
3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea has a molecular weight of 254.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-cyclohexyl-2-iminoethyl)-1,1-diethylurea is sourced from PubChem (CID 79161304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).