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

C23H28FN3O — CID 108842765

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28FN3O/c1-15(23-9-17-5-18(10-23)7-19(6-17)11-23)27-22(28)20(12-25)14-26-13-16-3-2-4-21(24)8-16/h2-4,8,14-15,17-19,26H,5-7,9-11,13H2,1H3,(H,27,28)/b20-14-
InChIKeyDPVLRQCWKWDJJE-ZHZULCJRSA-N
MW381.50 g/mol
LogP4.04
Rot. Bonds6

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

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide (PubChem CID 108842765) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide
PubChem CID108842765
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28FN3O/c1-15(23-9-17-5-18(10-23)7-19(6-17)11-23)27-22(28)20(12-25)14-26-13-16-3-2-4-21(24)8-16/h2-4,8,14-15,17-19,26H,5-7,9-11,13H2,1H3,(H,27,28)/b20-14-
InChIKeyDPVLRQCWKWDJJE-ZHZULCJRSA-N
XLogP4.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.04
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'}

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Related Compounds

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-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842775
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
CID 108842522
N-[1-(1-adamantyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 18076207
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108842572
(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108842773
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-(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)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851340

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide (CID 108842765) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide is CC(NC(=O)/C(C#N)=C\NCc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide?
The InChIKey is DPVLRQCWKWDJJE-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-15(23-9-17-5-18(10-23)7-19(6-17)11-23)27-22(28)20(12-25)14-26-13-16-3-2-4-21(24)8-16/h2-4,8,14-15,17-19,26H,5-7,9-11,13H2,1H3,(H,27,28)/b20-14-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide has a molecular weight of 381.50 g/mol, XLogP of 4.04, 6 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-[(3-fluorophenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108842765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).