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

C24H29N3O3 — CID 108842593

IUPAC4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESCC(NC(=O)/C(C#N)=C\NCc1ccc(C(=O)O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-15(24-9-17-6-18(10-24)8-19(7-17)11-24)27-22(28)21(12-25)14-26-13-16-2-4-20(5-3-16)23(29)30/h2-5,14-15,17-19,26H,6-11,13H2,1H3,(H,27,28)(H,29,30)/b21-14-
InChIKeyOATUXKHXMTVQLI-STZFKDTASA-N
MW407.51 g/mol
LogP3.60
Rot. Bonds7

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

4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid (PubChem CID 108842593) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
PubChem CID108842593
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESCC(NC(=O)/C(C#N)=C\NCc1ccc(C(=O)O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-15(24-9-17-6-18(10-24)8-19(7-17)11-24)27-22(28)21(12-25)14-26-13-16-2-4-20(5-3-16)23(29)30/h2-5,14-15,17-19,26H,6-11,13H2,1H3,(H,27,28)(H,29,30)/b21-14-
InChIKeyOATUXKHXMTVQLI-STZFKDTASA-N
XLogP3.60
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.60
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'}

Analyze 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
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]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
CID 108842522
(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-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842775
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108842572
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate
CID 108829786

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid (CID 108842593) is 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid is CC(NC(=O)/C(C#N)=C\NCc1ccc(C(=O)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]methyl]benzoic acid?
The InChIKey is OATUXKHXMTVQLI-STZFKDTASA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15(24-9-17-6-18(10-24)8-19(7-17)11-24)27-22(28)21(12-25)14-26-13-16-2-4-20(5-3-16)23(29)30/h2-5,14-15,17-19,26H,6-11,13H2,1H3,(H,27,28)(H,29,30)/b21-14-.
What are the key properties of 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.60, 7 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]methyl]benzoic acid is sourced from PubChem (CID 108842593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).