(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide

C17H25N3O — CID 23645898

IUPAC(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide
SMILESC=CCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N3O/c1-2-4-20(5-3-18)16(21)15(19)17-9-12-6-13(10-17)8-14(7-12)11-17/h2,12-15H,1,4-11,19H2/t12?,13?,14?,15-,17?/m1/s1
InChIKeyXRNKUHKVLKUHHK-UZZMVUAXSA-N
MW287.41 g/mol
LogP2.07
Rot. Bonds5

About (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide

(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide (PubChem CID 23645898) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide
PubChem CID23645898
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide
SMILESC=CCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N3O/c1-2-4-20(5-3-18)16(21)15(19)17-9-12-6-13(10-17)8-14(7-12)11-17/h2,12-15H,1,4-11,19H2/t12?,13?,14?,15-,17?/m1/s1
InChIKeyXRNKUHKVLKUHHK-UZZMVUAXSA-N
XLogP2.07
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(adamantan-1-yl)-2-amino-N-(cyanomethyl)-N-methylacetamide
CID 23645895
(alphaS)-alpha-Amino-N-(cyanomethyl)-N-ethyltricyclo[3.3.1.13,7]decane-1-acetamide
CID 23645896
(2S)-2-(adamantan-1-yl)-2-amino-N-(cyanomethyl)-N-cyclopropylacetamide
CID 23645899
(2S)-2-(adamantan-1-yl)-2-amino-N-(cyanomethyl)-N-propylacetamide
CID 23645897
2,2'-tricyclo[3.3.1.1~3,7~]decane-1,3-diylbis(N-allylacetamide)
CID 2955042
(2S)-2-(adamantan-1-yl)-2-amino-N-(cyanomethyl)acetamide
CID 23645894
N-[2-[[1-(adamantane-1-carbonyl)azetidin-3-yl]amino]-2-oxoethyl]prop-2-enamide
CID 178318446
N-[(3R)-1-[2-(prop-2-enoylamino)acetyl]piperidin-3-yl]adamantane-1-carboxamide
CID 178319912
N-[2-[[2-(prop-2-enoylamino)acetyl]amino]ethyl]adamantane-1-carboxamide
CID 178320953
N-[4-[[2-(prop-2-enoylamino)acetyl]amino]butyl]adamantane-1-carboxamide
CID 178321631
1-[(3S)-4-(3,5-difluoroadamantane-1-carbonyl)-3-methylpiperazin-1-yl]-2-(prop-2-enylamino)ethanone
CID 178580113
(2S)-2-(adamantan-1-yl)-2-amino-N,N-diethylacetamide
CID 132471772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide?
The IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide (CID 23645898) is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide is C=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-prop-2-enylacetamide?
The InChIKey is XRNKUHKVLKUHHK-UZZMVUAXSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-4-20(5-3-18)16(21)15(19)17-9-12-6-13(10-17)8-14(7-12)11-17/h2,12-15H,1,4-11,19H2/t12?,13?,14?,15-,17?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide?
(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)-N-prop-2-enylacetamide has a molecular weight of 287.41 g/mol, XLogP of 2.07, 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-prop-2-enylacetamide is sourced from PubChem (CID 23645898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).