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

C22H35N3O — CID 108842655

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide
SMILESCCCN(/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)CCC
InChIInChI=1S/C22H35N3O/c1-4-6-25(7-5-2)15-20(14-23)21(26)24-16(3)22-11-17-8-18(12-22)10-19(9-17)13-22/h15-19H,4-13H2,1-3H3,(H,24,26)/b20-15-
InChIKeyHYPPLGBHUVAPFO-HKWRFOASSA-N
MW357.54 g/mol
LogP4.24
Rot. Bonds8

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

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide (PubChem CID 108842655) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide
PubChem CID108842655
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide
SMILESCCCN(/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)CCC
InChIInChI=1S/C22H35N3O/c1-4-6-25(7-5-2)15-20(14-23)21(26)24-16(3)22-11-17-8-18(12-22)10-19(9-17)13-22/h15-19H,4-13H2,1-3H3,(H,24,26)/b20-15-
InChIKeyHYPPLGBHUVAPFO-HKWRFOASSA-N
XLogP4.24
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
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)-N-butan-2-yl-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108834513
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxyethylamino)prop-2-enamide
CID 108842479
(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-morpholin-4-ylprop-2-enamide
CID 108842507
ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108842744
(Z)-2-cyano-3-(dibutylamino)-N-propan-2-ylprop-2-enamide
CID 108829642
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108842604
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108842593
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108842759
N'-[1-(1-adamantyl)ethyl]-N-butyloxamide
CID 108505075

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide (CID 108842655) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide is CCCN(/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)CCC.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide?
The InChIKey is HYPPLGBHUVAPFO-HKWRFOASSA-N. The full InChI is InChI=1S/C22H35N3O/c1-4-6-25(7-5-2)15-20(14-23)21(26)24-16(3)22-11-17-8-18(12-22)10-19(9-17)13-22/h15-19H,4-13H2,1-3H3,(H,24,26)/b20-15-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide has a molecular weight of 357.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide is sourced from PubChem (CID 108842655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).