1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea

C12H28N6O2 — CID 174557717

IUPAC1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea
SMILESCCC(C)CC(CC(C)(C)N(N)C(N)=O)N(N)C(N)=O
InChIInChI=1S/C12H28N6O2/c1-5-8(2)6-9(17(15)10(13)19)7-12(3,4)18(16)11(14)20/h8-9H,5-7,15-16H2,1-4H3,(H2,13,19)(H2,14,20)
InChIKeyUNDZZYNNGXEVRV-UHFFFAOYSA-N
MW288.40 g/mol
LogP0.47
Rot. Bonds7

About 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea

1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea (PubChem CID 174557717) has the molecular formula C12H28N6O2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea.

Molecular Properties

Compound Name1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea
PubChem CID174557717
Molecular FormulaC12H28N6O2
Molecular Weight288.40 g/mol
Exact Mass288.23
IUPAC Name1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea
SMILESCCC(C)CC(CC(C)(C)N(N)C(N)=O)N(N)C(N)=O
InChIInChI=1S/C12H28N6O2/c1-5-8(2)6-9(17(15)10(13)19)7-12(3,4)18(16)11(14)20/h8-9H,5-7,15-16H2,1-4H3,(H2,13,19)(H2,14,20)
InChIKeyUNDZZYNNGXEVRV-UHFFFAOYSA-N
XLogP0.47
TPSA144.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea?
The IUPAC name of 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea (CID 174557717) is 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea.
What is the SMILES notation for 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea?
The canonical SMILES for 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea is CCC(C)CC(CC(C)(C)N(N)C(N)=O)N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea?
The InChIKey is UNDZZYNNGXEVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N6O2/c1-5-8(2)6-9(17(15)10(13)19)7-12(3,4)18(16)11(14)20/h8-9H,5-7,15-16H2,1-4H3,(H2,13,19)(H2,14,20).
What are the key properties of 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea?
1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea has a molecular weight of 288.40 g/mol, XLogP of 0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-[amino(carbamoyl)amino]-2,6-dimethyloctan-4-yl]urea is sourced from PubChem (CID 174557717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).