ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate

C22H21ClN6O4 — CID 156644483

IUPACethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3ncn(C)c3c2)c(CC)c1
InChIInChI=1S/C22H21ClN6O4/c1-4-13-8-14(27-28-18(11-24)21(30)26-22(31)32-5-2)9-16(23)20(13)33-15-6-7-17-19(10-15)29(3)12-25-17/h6-10,12,27H,4-5H2,1-3H3,(H,26,30,31)/b28-18+
InChIKeySCGMDLMVXLUZHP-MTDXEUNCSA-N
MW468.90 g/mol
LogP4.15
Rot. Bonds7

About ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate

ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate (PubChem CID 156644483) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
PubChem CID156644483
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Nameethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3ncn(C)c3c2)c(CC)c1
InChIInChI=1S/C22H21ClN6O4/c1-4-13-8-14(27-28-18(11-24)21(30)26-22(31)32-5-2)9-16(23)20(13)33-15-6-7-17-19(10-15)29(3)12-25-17/h6-10,12,27H,4-5H2,1-3H3,(H,26,30,31)/b28-18+
InChIKeySCGMDLMVXLUZHP-MTDXEUNCSA-N
XLogP4.15
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.15
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

ethyl N-[(2E)-2-[[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644550
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674598
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)quinolin-6-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155637473
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 162768276
ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674564
ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
CID 175787908

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?
The IUPAC name of ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate (CID 156644483) is ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate.
What is the SMILES notation for ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?
The canonical SMILES for ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3ncn(C)c3c2)c(CC)c1.
What is the InChIKey of ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?
The InChIKey is SCGMDLMVXLUZHP-MTDXEUNCSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-4-13-8-14(27-28-18(11-24)21(30)26-22(31)32-5-2)9-16(23)20(13)33-15-6-7-17-19(10-15)29(3)12-25-17/h6-10,12,27H,4-5H2,1-3H3,(H,26,30,31)/b28-18+.
What are the key properties of ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate has a molecular weight of 468.90 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate is sourced from PubChem (CID 156644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).