(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide

C24H30BrN3O — CID 108842773

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCCc1ccccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30BrN3O/c1-16(24-11-17-8-18(12-24)10-19(9-17)13-24)28-23(29)21(14-26)15-27-7-6-20-4-2-3-5-22(20)25/h2-5,15-19,27H,6-13H2,1H3,(H,28,29)/b21-15-
InChIKeyIHYDPTFMWACSRK-QNGOZBTKSA-N
MW456.43 g/mol
LogP4.71
Rot. Bonds7

About (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide

(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide (PubChem CID 108842773) has the molecular formula C24H30BrN3O and a molecular weight of 456.43 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
PubChem CID108842773
Molecular FormulaC24H30BrN3O
Molecular Weight456.43 g/mol
Exact Mass455.16
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCCc1ccccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30BrN3O/c1-16(24-11-17-8-18(12-24)10-19(9-17)13-24)28-23(29)21(14-26)15-27-7-6-20-4-2-3-5-22(20)25/h2-5,15-19,27H,6-13H2,1H3,(H,28,29)/b21-15-
InChIKeyIHYDPTFMWACSRK-QNGOZBTKSA-N
XLogP4.71
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
(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
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxyethylamino)prop-2-enamide
CID 108842479
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108842593
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide
CID 108842765
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108842759
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108842572

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide (CID 108842773) is (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide is CC(NC(=O)/C(C#N)=C\NCCc1ccccc1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide?
The InChIKey is IHYDPTFMWACSRK-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H30BrN3O/c1-16(24-11-17-8-18(12-24)10-19(9-17)13-24)28-23(29)21(14-26)15-27-7-6-20-4-2-3-5-22(20)25/h2-5,15-19,27H,6-13H2,1H3,(H,28,29)/b21-15-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide has a molecular weight of 456.43 g/mol, XLogP of 4.71, 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]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108842773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).