methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

C18H23N3O3 — CID 108851642

IUPACmethyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC)C(C)(C)C
InChIInChI=1S/C18H23N3O3/c1-6-21(18(2,3)4)12-13(11-19)16(22)20-15-10-8-7-9-14(15)17(23)24-5/h7-10,12H,6H2,1-5H3,(H,20,22)/b13-12-
InChIKeyITMCDKKKCGGONY-SEYXRHQNSA-N
MW329.40 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108851642) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108851642
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC)C(C)(C)C
InChIInChI=1S/C18H23N3O3/c1-6-21(18(2,3)4)12-13(11-19)16(22)20-15-10-8-7-9-14(15)17(23)24-5/h7-10,12H,6H2,1-5H3,(H,20,22)/b13-12-
InChIKeyITMCDKKKCGGONY-SEYXRHQNSA-N
XLogP2.94
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827083
(Z)-3-[tert-butyl(ethyl)amino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858717
methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108851468
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851437

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (CID 108851642) is methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is CCN(/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is ITMCDKKKCGGONY-SEYXRHQNSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-6-21(18(2,3)4)12-13(11-19)16(22)20-15-10-8-7-9-14(15)17(23)24-5/h7-10,12H,6H2,1-5H3,(H,20,22)/b13-12-.
What are the key properties of methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).