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

C17H27N3O — CID 23645897

IUPAC(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide
SMILESCCCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3O/c1-2-4-20(5-3-18)16(21)15(19)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15H,2,4-11,19H2,1H3/t12?,13?,14?,15-,17?/m1/s1
InChIKeyRHZULYHKWIWQSM-UZZMVUAXSA-N
MW289.42 g/mol
LogP2.29
Rot. Bonds5

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

(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide (PubChem CID 23645897) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide
PubChem CID23645897
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide
SMILESCCCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3O/c1-2-4-20(5-3-18)16(21)15(19)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15H,2,4-11,19H2,1H3/t12?,13?,14?,15-,17?/m1/s1
InChIKeyRHZULYHKWIWQSM-UZZMVUAXSA-N
XLogP2.29
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.29
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-propylacetamide?
The IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide (CID 23645897) is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide is CCCN(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-propylacetamide?
The InChIKey is RHZULYHKWIWQSM-UZZMVUAXSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-4-20(5-3-18)16(21)15(19)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15H,2,4-11,19H2,1H3/t12?,13?,14?,15-,17?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide?
(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-propylacetamide has a molecular weight of 289.42 g/mol, XLogP of 2.29, 5 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-propylacetamide is sourced from PubChem (CID 23645897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).