4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid

C18H18N4O6 — CID 19617899

IUPAC4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid
SMILESCOc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N4O6/c1-27-15-8-11(9-20-22-18(19)26)2-7-14(15)28-10-16(23)21-13-5-3-12(4-6-13)17(24)25/h2-9H,10H2,1H3,(H,21,23)(H,24,25)(H3,19,22,26)/b20-9+
InChIKeyPCMWYPADOTXGOP-AWQFTUOYSA-N
MW386.36 g/mol
LogP1.41
Rot. Bonds8

About 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid

4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid (PubChem CID 19617899) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid
PubChem CID19617899
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid
SMILESCOc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N4O6/c1-27-15-8-11(9-20-22-18(19)26)2-7-14(15)28-10-16(23)21-13-5-3-12(4-6-13)17(24)25/h2-9H,10H2,1H3,(H,21,23)(H,24,25)(H3,19,22,26)/b20-9+
InChIKeyPCMWYPADOTXGOP-AWQFTUOYSA-N
XLogP1.41
TPSA152.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.41
H-Bond Donors ≤ 54
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-[(Z)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 9017322
4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 45466645
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168534931
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19655720
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 110341281
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-cyclohexylacetamide
CID 168533377
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid (CID 19617899) is 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid is COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid?
The InChIKey is PCMWYPADOTXGOP-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-27-15-8-11(9-20-22-18(19)26)2-7-14(15)28-10-16(23)21-13-5-3-12(4-6-13)17(24)25/h2-9H,10H2,1H3,(H,21,23)(H,24,25)(H3,19,22,26)/b20-9+.
What are the key properties of 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid?
4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid has a molecular weight of 386.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid is sourced from PubChem (CID 19617899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).