(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide

C26H35N3O — CID 108842522

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
SMILESCCc1cccc(CC)c1N/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O/c1-4-21-7-6-8-22(5-2)24(21)28-16-23(15-27)25(30)29-17(3)26-12-18-9-19(13-26)11-20(10-18)14-26/h6-8,16-20,28H,4-5,9-14H2,1-3H3,(H,29,30)/b23-16-
InChIKeyPNPAMOSDIKIZKZ-KQWNVCNZSA-N
MW405.59 g/mol
LogP5.35
Rot. Bonds7

About (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide (PubChem CID 108842522) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
PubChem CID108842522
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
SMILESCCc1cccc(CC)c1N/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O/c1-4-21-7-6-8-22(5-2)24(21)28-16-23(15-27)25(30)29-17(3)26-12-18-9-19(13-26)11-20(10-18)14-26/h6-8,16-20,28H,4-5,9-14H2,1-3H3,(H,29,30)/b23-16-
InChIKeyPNPAMOSDIKIZKZ-KQWNVCNZSA-N
XLogP5.35
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
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-(2,6-diethylanilino)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

Related Compounds

(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108842773
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108842572
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide
CID 108842765
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108842593
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842775
methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108842759
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxyethylamino)prop-2-enamide
CID 108842479
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108842655
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide (CID 108842522) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide is CCc1cccc(CC)c1N/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-(2,6-diethylanilino)prop-2-enamide?
The InChIKey is PNPAMOSDIKIZKZ-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H35N3O/c1-4-21-7-6-8-22(5-2)24(21)28-16-23(15-27)25(30)29-17(3)26-12-18-9-19(13-26)11-20(10-18)14-26/h6-8,16-20,28H,4-5,9-14H2,1-3H3,(H,29,30)/b23-16-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide has a molecular weight of 405.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 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-(2,6-diethylanilino)prop-2-enamide is sourced from PubChem (CID 108842522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).