(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide

C22H33N3O — CID 108842604

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
SMILESCC1CCCCN1/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3O/c1-15-5-3-4-6-25(15)14-20(13-23)21(26)24-16(2)22-10-17-7-18(11-22)9-19(8-17)12-22/h14-19H,3-12H2,1-2H3,(H,24,26)/b20-14-
InChIKeyHSWANFPIQOPXEG-ZHZULCJRSA-N
MW355.53 g/mol
LogP3.99
Rot. Bonds4

About (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108842604) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108842604
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
SMILESCC1CCCCN1/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3O/c1-15-5-3-4-6-25(15)14-20(13-23)21(26)24-16(2)22-10-17-7-18(11-22)9-19(8-17)12-22/h14-19H,3-12H2,1-2H3,(H,24,26)/b20-14-
InChIKeyHSWANFPIQOPXEG-ZHZULCJRSA-N
XLogP3.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide (CID 108842604) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide is CC1CCCCN1/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is HSWANFPIQOPXEG-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H33N3O/c1-15-5-3-4-6-25(15)14-20(13-23)21(26)24-16(2)22-10-17-7-18(11-22)9-19(8-17)12-22/h14-19H,3-12H2,1-2H3,(H,24,26)/b20-14-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 355.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108842604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).