[4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C19H20ClN3O4 — CID 4629550

IUPAC[4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)CNc2cccc(Cl)c2C)ccc1OC(C)=O
InChIInChI=1S/C19H20ClN3O4/c1-12-15(20)5-4-6-16(12)21-11-19(25)23-22-10-14-7-8-17(27-13(2)24)18(9-14)26-3/h4-10,21H,11H2,1-3H3,(H,23,25)
InChIKeyTVFUWRQSBSWCPF-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.14
Rot. Bonds7

About [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 4629550) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID4629550
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)CNc2cccc(Cl)c2C)ccc1OC(C)=O
InChIInChI=1S/C19H20ClN3O4/c1-12-15(20)5-4-6-16(12)21-11-19(25)23-22-10-14-7-8-17(27-13(2)24)18(9-14)26-3/h4-10,21H,11H2,1-3H3,(H,23,25)
InChIKeyTVFUWRQSBSWCPF-UHFFFAOYSA-N
XLogP3.14
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.14
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-methylanilino)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 4629127
[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9316261
N-(benzylideneamino)-2-(3-chloro-2-methylanilino)acetamide
CID 968237
2-(4-chloro-2-methylanilino)-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6110623
[2,6-dimethoxy-4-[(Z)-[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 7933428
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190
2-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 9099219
2-chloro-N-[3-[(E)-[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl]benzamide
CID 42991489
N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 758746
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 715847
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 8974942
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 3503807

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 4629550) is [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(C=NNC(=O)CNc2cccc(Cl)c2C)ccc1OC(C)=O.
What is the InChIKey of [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is TVFUWRQSBSWCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-12-15(20)5-4-6-16(12)21-11-19(25)23-22-10-14-7-8-17(27-13(2)24)18(9-14)26-3/h4-10,21H,11H2,1-3H3,(H,23,25).
What are the key properties of [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 389.84 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 4629550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).