(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide

C16H25N3O — CID 23645896

IUPAC(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide
SMILESCCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25N3O/c1-2-19(4-3-17)15(20)14(18)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,2,4-10,18H2,1H3/t11?,12?,13?,14-,16?/m1/s1
InChIKeyXVZXRSNHSDCTGA-MHCOZEDOSA-N
MW275.40 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide

(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide (PubChem CID 23645896) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide
PubChem CID23645896
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide
SMILESCCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25N3O/c1-2-19(4-3-17)15(20)14(18)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,2,4-10,18H2,1H3/t11?,12?,13?,14-,16?/m1/s1
InChIKeyXVZXRSNHSDCTGA-MHCOZEDOSA-N
XLogP1.90
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide?
The IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide (CID 23645896) is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide is CCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide?
The InChIKey is XVZXRSNHSDCTGA-MHCOZEDOSA-N. The full InChI is InChI=1S/C16H25N3O/c1-2-19(4-3-17)15(20)14(18)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,2,4-10,18H2,1H3/t11?,12?,13?,14-,16?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide?
(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide has a molecular weight of 275.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-ethylacetamide is sourced from PubChem (CID 23645896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).