2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C21H22N4O4 — CID 126018805

IUPAC2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CC#N)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C21H22N4O4/c1-3-28-19-12-16(13-23-25-20(26)10-11-22)8-9-18(19)29-14-21(27)24-17-7-5-4-6-15(17)2/h4-9,12-13H,3,10,14H2,1-2H3,(H,24,27)(H,25,26)/b23-13-
InChIKeyJTNMCNBEEIZAKQ-QRVIBDJDSA-N
MW394.43 g/mol
LogP2.78
Rot. Bonds9

About 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126018805) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
PubChem CID126018805
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CC#N)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C21H22N4O4/c1-3-28-19-12-16(13-23-25-20(26)10-11-22)8-9-18(19)29-14-21(27)24-17-7-5-4-6-15(17)2/h4-9,12-13H,3,10,14H2,1-2H3,(H,24,27)(H,25,26)/b23-13-
InChIKeyJTNMCNBEEIZAKQ-QRVIBDJDSA-N
XLogP2.78
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126018675
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
2-(3-bromophenoxy)-N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126021656
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126020544
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126021151
5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 126018317
N'-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 19189977

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126018805) is 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CC#N)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is JTNMCNBEEIZAKQ-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-28-19-12-16(13-23-25-20(26)10-11-22)8-9-18(19)29-14-21(27)24-17-7-5-4-6-15(17)2/h4-9,12-13H,3,10,14H2,1-2H3,(H,24,27)(H,25,26)/b23-13-.
What are the key properties of 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126018805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).