(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

C22H31N3O — CID 108861091

IUPAC(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O/c1-4-6-25(7-5-2)21(26)20(14-23)15-24-16(3)22-11-17-8-18(12-22)10-19(9-17)13-22/h4-5,15-19,24H,1-2,6-13H2,3H3/b20-15-
InChIKeyYEWVQINEBSNTHH-HKWRFOASSA-N
MW353.51 g/mol
LogP3.79
Rot. Bonds8

About (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861091) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861091
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O/c1-4-6-25(7-5-2)21(26)20(14-23)15-24-16(3)22-11-17-8-18(12-22)10-19(9-17)13-22/h4-5,15-19,24H,1-2,6-13H2,3H3/b20-15-
InChIKeyYEWVQINEBSNTHH-HKWRFOASSA-N
XLogP3.79
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861091) is (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=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,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is YEWVQINEBSNTHH-HKWRFOASSA-N. The full InChI is InChI=1S/C22H31N3O/c1-4-6-25(7-5-2)21(26)20(14-23)15-24-16(3)22-11-17-8-18(12-22)10-19(9-17)13-22/h4-5,15-19,24H,1-2,6-13H2,3H3/b20-15-.
What are the key properties of (Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 353.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 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,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).