ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

C19H25N3O5 — CID 108827083

IUPACethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N(CCOC)CCOC
InChIInChI=1S/C19H25N3O5/c1-4-27-19(24)16-7-5-6-8-17(16)21-18(23)15(13-20)14-22(9-11-25-2)10-12-26-3/h5-8,14H,4,9-12H2,1-3H3,(H,21,23)/b15-14-
InChIKeyIPMVZOXUVFJXOA-PFONDFGASA-N
MW375.43 g/mol
LogP1.80
Rot. Bonds11

About ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108827083) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108827083
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nameethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N(CCOC)CCOC
InChIInChI=1S/C19H25N3O5/c1-4-27-19(24)16-7-5-6-8-17(16)21-18(23)15(13-20)14-22(9-11-25-2)10-12-26-3/h5-8,14H,4,9-12H2,1-3H3,(H,21,23)/b15-14-
InChIKeyIPMVZOXUVFJXOA-PFONDFGASA-N
XLogP1.80
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate
CID 108856033
butyl 2-[[(Z)-3-[2-aminoethyl(ethoxycarbonyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856211
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
CID 73260157
(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide
CID 108859647
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
(Z)-2-cyano-3-(dipropylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821492
ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 705015
methyl 2-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851642
ethyl 2-[[(Z)-2-cyano-3-morpholin-4-ylprop-2-enoyl]amino]benzoate
CID 108826936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (CID 108827083) is ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N(CCOC)CCOC.
What is the InChIKey of ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is IPMVZOXUVFJXOA-PFONDFGASA-N. The full InChI is InChI=1S/C19H25N3O5/c1-4-27-19(24)16-7-5-6-8-17(16)21-18(23)15(13-20)14-22(9-11-25-2)10-12-26-3/h5-8,14H,4,9-12H2,1-3H3,(H,21,23)/b15-14-.
What are the key properties of ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 1.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108827083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).