1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea

C11H25N5O — CID 174422076

IUPAC1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea
SMILESCC(C)(CNC1CCCCC1)N(N)C(=O)NN
InChIInChI=1S/C11H25N5O/c1-11(2,16(13)10(17)15-12)8-14-9-6-4-3-5-7-9/h9,14H,3-8,12-13H2,1-2H3,(H,15,17)
InChIKeyIPTVVONSNMCWPA-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.45
Rot. Bonds4

About 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea

1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea (PubChem CID 174422076) has the molecular formula C11H25N5O and a molecular weight of 243.35 g/mol. Its IUPAC name is 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea
PubChem CID174422076
Molecular FormulaC11H25N5O
Molecular Weight243.35 g/mol
Exact Mass243.21
IUPAC Name1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea
SMILESCC(C)(CNC1CCCCC1)N(N)C(=O)NN
InChIInChI=1S/C11H25N5O/c1-11(2,16(13)10(17)15-12)8-14-9-6-4-3-5-7-9/h9,14H,3-8,12-13H2,1-2H3,(H,15,17)
InChIKeyIPTVVONSNMCWPA-UHFFFAOYSA-N
XLogP0.45
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.45
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 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea?
The IUPAC name of 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea (CID 174422076) is 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea.
What is the SMILES notation for 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea?
The canonical SMILES for 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea is CC(C)(CNC1CCCCC1)N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea?
The InChIKey is IPTVVONSNMCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N5O/c1-11(2,16(13)10(17)15-12)8-14-9-6-4-3-5-7-9/h9,14H,3-8,12-13H2,1-2H3,(H,15,17).
What are the key properties of 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea?
1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea has a molecular weight of 243.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[1-(cyclohexylamino)-2-methylpropan-2-yl]urea is sourced from PubChem (CID 174422076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).