2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate

C19H25N5O5 — CID 40610967

IUPAC2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(C(=O)OCCN(CC)CC)cc1
InChIInChI=1S/C19H25N5O5/c1-4-24(5-2)11-12-29-18(26)14-7-9-15(10-8-14)22-23-16(13-20)17(25)21-19(27)28-6-3/h7-10,22H,4-6,11-12H2,1-3H3,(H,21,25,27)/b23-16+
InChIKeyUPPILSNNQRZUMV-XQNSMLJCSA-N
MW403.44 g/mol
LogP1.75
Rot. Bonds10

About 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate

2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate (PubChem CID 40610967) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate
PubChem CID40610967
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(C(=O)OCCN(CC)CC)cc1
InChIInChI=1S/C19H25N5O5/c1-4-24(5-2)11-12-29-18(26)14-7-9-15(10-8-14)22-23-16(13-20)17(25)21-19(27)28-6-3/h7-10,22H,4-6,11-12H2,1-3H3,(H,21,25,27)/b23-16+
InChIKeyUPPILSNNQRZUMV-XQNSMLJCSA-N
XLogP1.75
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740
2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane
CID 144841851
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride
CID 54603044

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate (CID 40610967) is 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate is CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(C(=O)OCCN(CC)CC)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate?
The InChIKey is UPPILSNNQRZUMV-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-4-24(5-2)11-12-29-18(26)14-7-9-15(10-8-14)22-23-16(13-20)17(25)21-19(27)28-6-3/h7-10,22H,4-6,11-12H2,1-3H3,(H,21,25,27)/b23-16+.
What are the key properties of 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate?
2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate has a molecular weight of 403.44 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate is sourced from PubChem (CID 40610967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).