3-[(2-chloroacetyl)amino]adamantane-1-carboxamide

C13H19ClN2O2 — CID 68618005

IUPAC3-[(2-chloroacetyl)amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(CC(NC(=O)CCl)(C3)C1)C2
InChIInChI=1S/C13H19ClN2O2/c14-6-10(17)16-13-4-8-1-9(5-13)3-12(2-8,7-13)11(15)18/h8-9H,1-7H2,(H2,15,18)(H,16,17)
InChIKeyQCAFJTHBRPEHIO-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.17
Rot. Bonds3

About 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide

3-[(2-chloroacetyl)amino]adamantane-1-carboxamide (PubChem CID 68618005) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]adamantane-1-carboxamide
PubChem CID68618005
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name3-[(2-chloroacetyl)amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(CC(NC(=O)CCl)(C3)C1)C2
InChIInChI=1S/C13H19ClN2O2/c14-6-10(17)16-13-4-8-1-9(5-13)3-12(2-8,7-13)11(15)18/h8-9H,1-7H2,(H2,15,18)(H,16,17)
InChIKeyQCAFJTHBRPEHIO-UHFFFAOYSA-N
XLogP1.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide?
The IUPAC name of 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide (CID 68618005) is 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(CC(NC(=O)CCl)(C3)C1)C2.
What is the InChIKey of 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide?
The InChIKey is QCAFJTHBRPEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c14-6-10(17)16-13-4-8-1-9(5-13)3-12(2-8,7-13)11(15)18/h8-9H,1-7H2,(H2,15,18)(H,16,17).
What are the key properties of 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide?
3-[(2-chloroacetyl)amino]adamantane-1-carboxamide has a molecular weight of 270.76 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]adamantane-1-carboxamide is sourced from PubChem (CID 68618005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).