(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C23H29N3O — CID 108817239

IUPAC(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H29N3O/c1-15-3-5-21(6-4-15)26-22(27)20(13-24)14-25-16(2)23-10-17-7-18(11-23)9-19(8-17)12-23/h3-6,14,16-19,25H,7-12H2,1-2H3,(H,26,27)/b20-14-
InChIKeyRQFYZZWNJMZAAL-ZHZULCJRSA-N
MW363.51 g/mol
LogP4.54
Rot. Bonds5

About (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 108817239) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID108817239
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H29N3O/c1-15-3-5-21(6-4-15)26-22(27)20(13-24)14-25-16(2)23-10-17-7-18(11-23)9-19(8-17)12-23/h3-6,14,16-19,25H,7-12H2,1-2H3,(H,26,27)/b20-14-
InChIKeyRQFYZZWNJMZAAL-ZHZULCJRSA-N
XLogP4.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.54
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

(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843250
3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819477
(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837706
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853680
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
(Z)-2-cyano-3-(cyclopropylamino)-N-(4-methylphenyl)prop-2-enamide
CID 108817434
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-(3-methoxyanilino)prop-2-enamide
CID 108842572
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861091
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817306

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 108817239) is (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\NC(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is RQFYZZWNJMZAAL-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H29N3O/c1-15-3-5-21(6-4-15)26-22(27)20(13-24)14-25-16(2)23-10-17-7-18(11-23)9-19(8-17)12-23/h3-6,14,16-19,25H,7-12H2,1-2H3,(H,26,27)/b20-14-.
What are the key properties of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 363.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108817239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).