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

C23H29N3O2 — CID 108842572

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H29N3O2/c1-15(23-10-16-6-17(11-23)8-18(7-16)12-23)26-22(27)19(13-24)14-25-20-4-3-5-21(9-20)28-2/h3-5,9,14-18,25H,6-8,10-12H2,1-2H3,(H,26,27)/b19-14-
InChIKeyNSNKQEQZCMYKIW-RGEXLXHISA-N
MW379.50 g/mol
LogP4.24
Rot. Bonds6

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

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide (PubChem CID 108842572) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
PubChem CID108842572
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H29N3O2/c1-15(23-10-16-6-17(11-23)8-18(7-16)12-23)26-22(27)19(13-24)14-25-20-4-3-5-21(9-20)28-2/h3-5,9,14-18,25H,6-8,10-12H2,1-2H3,(H,26,27)/b19-14-
InChIKeyNSNKQEQZCMYKIW-RGEXLXHISA-N
XLogP4.24
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxyanilino)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]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842775
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-(2,6-diethylanilino)prop-2-enamide
CID 108842522
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide
CID 108842765
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
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
3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819477

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide (CID 108842572) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide is COc1cccc(N/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The InChIKey is NSNKQEQZCMYKIW-RGEXLXHISA-N. The full InChI is InChI=1S/C23H29N3O2/c1-15(23-10-16-6-17(11-23)8-18(7-16)12-23)26-22(27)19(13-24)14-25-20-4-3-5-21(9-20)28-2/h3-5,9,14-18,25H,6-8,10-12H2,1-2H3,(H,26,27)/b19-14-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide has a molecular weight of 379.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 108842572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).