(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide

C19H28N2O — CID 56523444

IUPAC(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide
SMILESC/C(=C/C(=O)N(C)C(C)CC#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N2O/c1-13(6-18(22)21(3)14(2)4-5-20)19-10-15-7-16(11-19)9-17(8-15)12-19/h6,14-17H,4,7-12H2,1-3H3/b13-6-
InChIKeyNLZGSOCIXDRHLU-MLPAPPSSSA-N
MW300.45 g/mol
LogP3.91
Rot. Bonds4

About (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide

(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide (PubChem CID 56523444) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide
PubChem CID56523444
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide
SMILESC/C(=C/C(=O)N(C)C(C)CC#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N2O/c1-13(6-18(22)21(3)14(2)4-5-20)19-10-15-7-16(11-19)9-17(8-15)12-19/h6,14-17H,4,7-12H2,1-3H3/b13-6-
InChIKeyNLZGSOCIXDRHLU-MLPAPPSSSA-N
XLogP3.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopropan-2-yl)adamantane-1-carboxamide
CID 55032517
3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide
CID 154775476
N-(1-cyanopropan-2-yl)-2-cyclohexyl-N-methylacetamide
CID 55220083
(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide
CID 97435278
1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 63228539
4-amino-N-(1-cyanopropan-2-yl)-N-methylcyclohexane-1-carboxamide
CID 63224530
2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 63224173
N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
CID 81451928
4-amino-N-(1-cyanopropan-2-yl)-N-methyloxolane-3-carboxamide
CID 66237705
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996
N,N-bis(2-methylpropyl)adamantane-1-carboxamide
CID 5210533
(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide
CID 97456500

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide?
The IUPAC name of (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide (CID 56523444) is (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide.
What is the SMILES notation for (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide?
The canonical SMILES for (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide is C/C(=C/C(=O)N(C)C(C)CC#N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide?
The InChIKey is NLZGSOCIXDRHLU-MLPAPPSSSA-N. The full InChI is InChI=1S/C19H28N2O/c1-13(6-18(22)21(3)14(2)4-5-20)19-10-15-7-16(11-19)9-17(8-15)12-19/h6,14-17H,4,7-12H2,1-3H3/b13-6-.
What are the key properties of (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide?
(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide has a molecular weight of 300.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide is sourced from PubChem (CID 56523444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).