(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide

C20H31N3O — CID 108837706

IUPAC(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3O/c1-13(22-12-17(11-21)18(24)23-19(2,3)4)20-8-14-5-15(9-20)7-16(6-14)10-20/h12-16,22H,5-10H2,1-4H3,(H,23,24)/b17-12-
InChIKeyZCBPJZQJBHMLDA-ATVHPVEESA-N
MW329.49 g/mol
LogP3.50
Rot. Bonds4

About (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide

(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide (PubChem CID 108837706) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
PubChem CID108837706
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3O/c1-13(22-12-17(11-21)18(24)23-19(2,3)4)20-8-14-5-15(9-20)7-16(6-14)10-20/h12-16,22H,5-10H2,1-4H3,(H,23,24)/b17-12-
InChIKeyZCBPJZQJBHMLDA-ATVHPVEESA-N
XLogP3.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
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)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854426
(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837897
(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,N-bis(prop-2-enyl)prop-2-enamide
CID 108861091
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843250
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819477
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108837714
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853680
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide (CID 108837706) is (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide is CC(N/C=C(/C#N)C(=O)NC(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide?
The InChIKey is ZCBPJZQJBHMLDA-ATVHPVEESA-N. The full InChI is InChI=1S/C20H31N3O/c1-13(22-12-17(11-21)18(24)23-19(2,3)4)20-8-14-5-15(9-20)7-16(6-14)10-20/h12-16,22H,5-10H2,1-4H3,(H,23,24)/b17-12-.
What are the key properties of (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide?
(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide has a molecular weight of 329.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).