(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide

C25H33N3O2 — CID 108842775

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1cccc(CCN/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H33N3O2/c1-17(25-12-19-8-20(13-25)10-21(9-19)14-25)28-24(29)22(15-26)16-27-7-6-18-4-3-5-23(11-18)30-2/h3-5,11,16-17,19-21,27H,6-10,12-14H2,1-2H3,(H,28,29)/b22-16-
InChIKeyINYMHDBPXRBZFG-JWGURIENSA-N
MW407.56 g/mol
LogP3.96
Rot. Bonds8

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

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108842775) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108842775
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1cccc(CCN/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H33N3O2/c1-17(25-12-19-8-20(13-25)10-21(9-19)14-25)28-24(29)22(15-26)16-27-7-6-18-4-3-5-23(11-18)30-2/h3-5,11,16-17,19-21,27H,6-10,12-14H2,1-2H3,(H,28,29)/b22-16-
InChIKeyINYMHDBPXRBZFG-JWGURIENSA-N
XLogP3.96
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxyanilino)prop-2-enamide
CID 108842572
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[(3-fluorophenyl)methylamino]prop-2-enamide
CID 108842765
(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108842773
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxyethylamino)prop-2-enamide
CID 108842479
(Z)-2-cyano-N-cyclopentyl-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108835739
methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108842759
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
CID 108842522
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108842593
(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108856562

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide (CID 108842775) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide is COc1cccc(CCN/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is INYMHDBPXRBZFG-JWGURIENSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-17(25-12-19-8-20(13-25)10-21(9-19)14-25)28-24(29)22(15-26)16-27-7-6-18-4-3-5-23(11-18)30-2/h3-5,11,16-17,19-21,27H,6-10,12-14H2,1-2H3,(H,28,29)/b22-16-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 407.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108842775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).