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

C23H29N3O2 — CID 108843250

IUPAC(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O2/c1-14-5-20(27)3-4-21(14)26-22(28)19(12-24)13-25-15(2)23-9-16-6-17(10-23)8-18(7-16)11-23/h3-5,13,15-18,25,27H,6-11H2,1-2H3,(H,26,28)/b19-13-
InChIKeyJVPKQLIGLBLLFF-UYRXBGFRSA-N
MW379.50 g/mol
LogP4.24
Rot. Bonds5

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

(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (PubChem CID 108843250) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
PubChem CID108843250
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O2/c1-14-5-20(27)3-4-21(14)26-22(28)19(12-24)13-25-15(2)23-9-16-6-17(10-23)8-18(7-16)11-23/h3-5,13,15-18,25,27H,6-11H2,1-2H3,(H,26,28)/b19-13-
InChIKeyJVPKQLIGLBLLFF-UYRXBGFRSA-N
XLogP4.24
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(4-methylphenyl)prop-2-enamide
CID 108817239
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853680
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
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-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843343
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108843376
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843382
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
(Z)-3-(4-anilinoanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843368

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (CID 108843250) is (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is Cc1cc(O)ccc1NC(=O)/C(C#N)=C\NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The InChIKey is JVPKQLIGLBLLFF-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-14-5-20(27)3-4-21(14)26-22(28)19(12-24)13-25-15(2)23-9-16-6-17(10-23)8-18(7-16)11-23/h3-5,13,15-18,25,27H,6-11H2,1-2H3,(H,26,28)/b19-13-.
What are the key properties of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide has a molecular weight of 379.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108843250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).