4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide

C23H28N4O2 — CID 108842678

IUPAC4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(C(N)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N4O2/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)27-22(29)19(12-24)13-26-20-4-2-18(3-5-20)21(25)28/h2-5,13-17,26H,6-11H2,1H3,(H2,25,28)(H,27,29)/b19-13-
InChIKeyYZRWSMPUJYAMFB-UYRXBGFRSA-N
MW392.50 g/mol
LogP3.33
Rot. Bonds6

About 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide

4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108842678) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108842678
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(C(N)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N4O2/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)27-22(29)19(12-24)13-26-20-4-2-18(3-5-20)21(25)28/h2-5,13-17,26H,6-11H2,1H3,(H2,25,28)(H,27,29)/b19-13-
InChIKeyYZRWSMPUJYAMFB-UYRXBGFRSA-N
XLogP3.33
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
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'}

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Related Compounds

(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-(2,6-diethylanilino)prop-2-enamide
CID 108842522
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108842593
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-[(3-fluorophenyl)methylamino]prop-2-enamide
CID 108842765
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817239
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531
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-methoxyethylamino)prop-2-enamide
CID 108842479
(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108842773
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide (CID 108842678) is 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide is CC(NC(=O)/C(C#N)=C\Nc1ccc(C(N)=O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is YZRWSMPUJYAMFB-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)27-22(29)19(12-24)13-26-20-4-2-18(3-5-20)21(25)28/h2-5,13-17,26H,6-11H2,1H3,(H2,25,28)(H,27,29)/b19-13-.
What are the key properties of 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 392.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108842678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).