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

C15H23N3O — CID 23645895

IUPAC(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide
SMILESCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23N3O/c1-18(3-2-16)14(19)13(17)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-13H,3-9,17H2,1H3/t10?,11?,12?,13-,15?/m1/s1
InChIKeyGKLTVBXZEHYZKR-OEXLFXSVSA-N
MW261.37 g/mol
LogP1.51
Rot. Bonds3

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

(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide (PubChem CID 23645895) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide
PubChem CID23645895
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide
SMILESCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23N3O/c1-18(3-2-16)14(19)13(17)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-13H,3-9,17H2,1H3/t10?,11?,12?,13-,15?/m1/s1
InChIKeyGKLTVBXZEHYZKR-OEXLFXSVSA-N
XLogP1.51
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(alphaS)-alpha-Amino-N-(cyanomethyl)-N-ethyltricyclo[3.3.1.13,7]decane-1-acetamide
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(2S)-2-(adamantan-1-yl)-2-amino-N-(cyanomethyl)-N-(prop-2-en-1-yl)acetamide
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Adamantan-1-yl-piperazin-1-yl-methanone
CID 17233943
(2S)-2-(adamantan-1-yl)-2-amino-N-[(1S)-1-cyanoethyl]acetamide
CID 23645892
(2S)-2-(adamantan-1-yl)-2-amino-N-(cyanomethyl)-N-propylacetamide
CID 23645897
N-[2-(diethylamino)ethyl]-3,5-dimethyl-1-adamantanecarboxamide hydrochloride
CID 2850702
Cambridge id 5561203
CID 2852753
N-[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 6603536
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CID 3604544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide?
The IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide (CID 23645895) is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide is CN(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-methylacetamide?
The InChIKey is GKLTVBXZEHYZKR-OEXLFXSVSA-N. The full InChI is InChI=1S/C15H23N3O/c1-18(3-2-16)14(19)13(17)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-13H,3-9,17H2,1H3/t10?,11?,12?,13-,15?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide?
(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-methylacetamide has a molecular weight of 261.37 g/mol, XLogP of 1.51, 3 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-methylacetamide is sourced from PubChem (CID 23645895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).