1-(1-adamantyl)-3-but-3-yn-2-ylurea

C15H22N2O — CID 114419040

IUPAC1-(1-adamantyl)-3-but-3-yn-2-ylurea
SMILESC#CC(C)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N2O/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h1,10-13H,4-9H2,2H3,(H2,16,17,18)
InChIKeyVBMMDPDVDQBBFM-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.28
Rot. Bonds2

About 1-(1-adamantyl)-3-but-3-yn-2-ylurea

1-(1-adamantyl)-3-but-3-yn-2-ylurea (PubChem CID 114419040) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-but-3-yn-2-ylurea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-but-3-yn-2-ylurea
PubChem CID114419040
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(1-adamantyl)-3-but-3-yn-2-ylurea
SMILESC#CC(C)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N2O/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h1,10-13H,4-9H2,2H3,(H2,16,17,18)
InChIKeyVBMMDPDVDQBBFM-UHFFFAOYSA-N
XLogP2.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-3-butan-2-ylurea
CID 14149308
3-(1-adamantylcarbamoylamino)butanoic acid
CID 23968433
1-(1-adamantyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 73348824
1-(1-adamantyl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 7126735
(2R)-2-(1-adamantylcarbamoylamino)pentanoic acid
CID 107564760
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
(2S)-N-(1-adamantyl)-2-aminopropanamide;hydrochloride
CID 119261551
1-(1-adamantyl)-3-(3-amino-2-methylpropyl)urea
CID 62666112
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292
N-(1-adamantyl)-3-amino-2-methylbutanamide
CID 113416044

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-but-3-yn-2-ylurea?
The IUPAC name of 1-(1-adamantyl)-3-but-3-yn-2-ylurea (CID 114419040) is 1-(1-adamantyl)-3-but-3-yn-2-ylurea.
What is the SMILES notation for 1-(1-adamantyl)-3-but-3-yn-2-ylurea?
The canonical SMILES for 1-(1-adamantyl)-3-but-3-yn-2-ylurea is C#CC(C)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-but-3-yn-2-ylurea?
The InChIKey is VBMMDPDVDQBBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h1,10-13H,4-9H2,2H3,(H2,16,17,18).
What are the key properties of 1-(1-adamantyl)-3-but-3-yn-2-ylurea?
1-(1-adamantyl)-3-but-3-yn-2-ylurea has a molecular weight of 246.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-but-3-yn-2-ylurea is sourced from PubChem (CID 114419040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).