2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane

C18H25N5O5 — CID 144841851

IUPAC2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane
SMILESCC.CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(N(C)CCOC=O)cc1
InChIInChI=1S/C16H19N5O5.C2H6/c1-3-26-16(24)18-15(23)14(10-17)20-19-12-4-6-13(7-5-12)21(2)8-9-25-11-22;1-2/h4-7,11,19H,3,8-9H2,1-2H3,(H,18,23,24);1-2H3/b20-14-;
InChIKeyNLKLMUUEFBKZMN-VSOKSMTPSA-N
MW391.43 g/mol
LogP1.89
Rot. Bonds9

About 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane

2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane (PubChem CID 144841851) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane.

Molecular Properties

Compound Name2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane
PubChem CID144841851
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane
SMILESCC.CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(N(C)CCOC=O)cc1
InChIInChI=1S/C16H19N5O5.C2H6/c1-3-26-16(24)18-15(23)14(10-17)20-19-12-4-6-13(7-5-12)21(2)8-9-25-11-22;1-2/h4-7,11,19H,3,8-9H2,1-2H3,(H,18,23,24);1-2H3/b20-14-;
InChIKeyNLKLMUUEFBKZMN-VSOKSMTPSA-N
XLogP1.89
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate
CID 40610967
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
CID 175787908
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane?
The IUPAC name of 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane (CID 144841851) is 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane.
What is the SMILES notation for 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane?
The canonical SMILES for 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane is CC.CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(N(C)CCOC=O)cc1.
What is the InChIKey of 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane?
The InChIKey is NLKLMUUEFBKZMN-VSOKSMTPSA-N. The full InChI is InChI=1S/C16H19N5O5.C2H6/c1-3-26-16(24)18-15(23)14(10-17)20-19-12-4-6-13(7-5-12)21(2)8-9-25-11-22;1-2/h4-7,11,19H,3,8-9H2,1-2H3,(H,18,23,24);1-2H3/b20-14-;.
What are the key properties of 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane?
2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane has a molecular weight of 391.43 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane is sourced from PubChem (CID 144841851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).