[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C21H19N3O4 — CID 1368799

IUPAC[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(NCC(=O)NN=Cc2cccc(OC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C21H19N3O4/c1-15-7-9-17(10-8-15)22-14-20(25)24-23-13-16-4-2-5-18(12-16)28-21(26)19-6-3-11-27-19/h2-13,22H,14H2,1H3,(H,24,25)
InChIKeyMXHBNFLLWLEYDE-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.37
Rot. Bonds7

About [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 1368799) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID1368799
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(NCC(=O)NN=Cc2cccc(OC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C21H19N3O4/c1-15-7-9-17(10-8-15)22-14-20(25)24-23-13-16-4-2-5-18(12-16)28-21(26)19-6-3-11-27-19/h2-13,22H,14H2,1H3,(H,24,25)
InChIKeyMXHBNFLLWLEYDE-UHFFFAOYSA-N
XLogP3.37
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.37
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

N-[(3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 689442
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 46502107
N-(benzylideneamino)-2-(4-methylanilino)acetamide
CID 689462
[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1202103
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
2-(3-methylanilino)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 4537555
methyl 4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 5401590
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
(3-formylphenyl) furan-2-carboxylate
CID 565183
[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3877662
2-(2,6-dimethylanilino)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6052254

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 1368799) is [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is Cc1ccc(NCC(=O)NN=Cc2cccc(OC(=O)c3ccco3)c2)cc1.
What is the InChIKey of [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is MXHBNFLLWLEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-15-7-9-17(10-8-15)22-14-20(25)24-23-13-16-4-2-5-18(12-16)28-21(26)19-6-3-11-27-19/h2-13,22H,14H2,1H3,(H,24,25).
What are the key properties of [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1368799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).