N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide

C16H17N3O3 — CID 135420053

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)N/N=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H17N3O3/c1-11-3-2-4-13(7-11)17-10-16(22)19-18-9-12-5-6-14(20)15(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,19,22)/b18-9+
InChIKeyUOBVGCLRNMJQTD-GIJQJNRQSA-N
MW299.33 g/mol
LogP1.97
Rot. Bonds5

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide (PubChem CID 135420053) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
PubChem CID135420053
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)N/N=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H17N3O3/c1-11-3-2-4-13(7-11)17-10-16(22)19-18-9-12-5-6-14(20)15(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,19,22)/b18-9+
InChIKeyUOBVGCLRNMJQTD-GIJQJNRQSA-N
XLogP1.97
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

N-[(4-ethylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 3765946
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 25251521
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 136852090
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135473296
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 687876
N-[(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 4991681
methyl 4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 825894
N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 758746
2-(3-methylanilino)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 4537555
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135752411
N-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 2833192
2-anilino-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136867320

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide (CID 135420053) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide is Cc1cccc(NCC(=O)N/N=C/c2ccc(O)c(O)c2)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The InChIKey is UOBVGCLRNMJQTD-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11-3-2-4-13(7-11)17-10-16(22)19-18-9-12-5-6-14(20)15(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,19,22)/b18-9+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide has a molecular weight of 299.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide is sourced from PubChem (CID 135420053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).