methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate

C25H31N3O3 — CID 108842759

IUPACmethyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31N3O3/c1-16(25-10-18-7-19(11-25)9-20(8-18)12-25)28-23(29)22(13-26)15-27-14-17-3-5-21(6-4-17)24(30)31-2/h3-6,15-16,18-20,27H,7-12,14H2,1-2H3,(H,28,29)/b22-15-
InChIKeyVUESFBOZNIBZFI-JCMHNJIXSA-N
MW421.54 g/mol
LogP3.69
Rot. Bonds7

About methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate

methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate (PubChem CID 108842759) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
PubChem CID108842759
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namemethyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31N3O3/c1-16(25-10-18-7-19(11-25)9-20(8-18)12-25)28-23(29)22(13-26)15-27-14-17-3-5-21(6-4-17)24(30)31-2/h3-6,15-16,18-20,27H,7-12,14H2,1-2H3,(H,28,29)/b22-15-
InChIKeyVUESFBOZNIBZFI-JCMHNJIXSA-N
XLogP3.69
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.69
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 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

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-[(3-fluorophenyl)methylamino]prop-2-enamide
CID 108842765
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-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842775
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate
CID 108829786
(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-methoxyanilino)prop-2-enamide
CID 108842572
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829528

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate (CID 108842759) is methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate is COC(=O)c1ccc(CN/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
The InChIKey is VUESFBOZNIBZFI-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(25-10-18-7-19(11-25)9-20(8-18)12-25)28-23(29)22(13-26)15-27-14-17-3-5-21(6-4-17)24(30)31-2/h3-6,15-16,18-20,27H,7-12,14H2,1-2H3,(H,28,29)/b22-15-.
What are the key properties of methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate has a molecular weight of 421.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate is sourced from PubChem (CID 108842759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).