methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate

C19H27N3O3 — CID 108842756

IUPACmethyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-12(19-6-13-3-14(7-19)5-15(4-13)8-19)22-18(24)16(9-20)10-21-11-17(23)25-2/h10,12-15,21H,3-8,11H2,1-2H3,(H,22,24)/b16-10-
InChIKeyYPIUUBXHLNUYOP-YBEGLDIGSA-N
MW345.44 g/mol
LogP1.88
Rot. Bonds6

About methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate

methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108842756) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
PubChem CID108842756
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-12(19-6-13-3-14(7-19)5-15(4-13)8-19)22-18(24)16(9-20)10-21-11-17(23)25-2/h10,12-15,21H,3-8,11H2,1-2H3,(H,22,24)/b16-10-
InChIKeyYPIUUBXHLNUYOP-YBEGLDIGSA-N
XLogP1.88
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate with MolForge

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Related Compounds

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxyethylamino)prop-2-enamide
CID 108842479
methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108842759
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108842593
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842775
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
CID 108842522
(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-[(3-fluorophenyl)methylamino]prop-2-enamide
CID 108842765
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108842655
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108842572
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate (CID 108842756) is methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate is COC(=O)CN/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is YPIUUBXHLNUYOP-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(19-6-13-3-14(7-19)5-15(4-13)8-19)22-18(24)16(9-20)10-21-11-17(23)25-2/h10,12-15,21H,3-8,11H2,1-2H3,(H,22,24)/b16-10-.
What are the key properties of methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 345.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108842756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).