(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide

C20H23N3O2 — CID 108817058

IUPAC(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C20H23N3O2/c21-11-16(19(25)23-17-2-1-3-18(24)7-17)12-22-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,12-15,22,24H,4-6,8-10H2,(H,23,25)/b16-12-
InChIKeyQJCQYADYAYVUOA-VBKFSLOCSA-N
MW337.42 g/mol
LogP3.30
Rot. Bonds4

About (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide

(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 108817058) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
PubChem CID108817058
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C20H23N3O2/c21-11-16(19(25)23-17-2-1-3-18(24)7-17)12-22-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,12-15,22,24H,4-6,8-10H2,(H,23,25)/b16-12-
InChIKeyQJCQYADYAYVUOA-VBKFSLOCSA-N
XLogP3.30
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.30
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'}

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Related Compounds

(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826
(Z)-2-cyano-3-(cyclohexylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816837
(Z)-3-(1-adamantylamino)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828978
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850151
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817155
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108816974
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108816873
(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853871

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide (CID 108817058) is (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide is N#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(O)c1.
What is the InChIKey of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is QJCQYADYAYVUOA-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-11-16(19(25)23-17-2-1-3-18(24)7-17)12-22-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,12-15,22,24H,4-6,8-10H2,(H,23,25)/b16-12-.
What are the key properties of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 337.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108817058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).