3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C22H22N4O4 — CID 126106901

IUPAC3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCN(C)c1cccc(OCC(=O)N/N=C/c2cccn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H22N4O4/c1-25(2)17-7-4-10-20(13-17)30-15-21(27)24-23-14-19-9-5-11-26(19)18-8-3-6-16(12-18)22(28)29/h3-14H,15H2,1-2H3,(H,24,27)(H,28,29)/b23-14+
InChIKeyUUPVRTSZGJCAQU-OEAKJJBVSA-N
MW406.44 g/mol
LogP2.77
Rot. Bonds8

About 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126106901) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126106901
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCN(C)c1cccc(OCC(=O)N/N=C/c2cccn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H22N4O4/c1-25(2)17-7-4-10-20(13-17)30-15-21(27)24-23-14-19-9-5-11-26(19)18-8-3-6-16(12-18)22(28)29/h3-14H,15H2,1-2H3,(H,24,27)(H,28,29)/b23-14+
InChIKeyUUPVRTSZGJCAQU-OEAKJJBVSA-N
XLogP2.77
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
CID 126027034
4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126005757
2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
CID 21374448
2-[3-(dimethylamino)phenoxy]-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide
CID 50854027
2-[3-(dimethylamino)phenoxy]-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 4234237
2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 124553498
2-naphthalen-1-yloxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 3763934
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
2-(3-methylphenoxy)-N-[(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 947703
N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide
CID 50854108
4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256508
2-[3-(dimethylamino)phenoxy]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 137080274

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126106901) is 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is CN(C)c1cccc(OCC(=O)N/N=C/c2cccn2-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is UUPVRTSZGJCAQU-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-25(2)17-7-4-10-20(13-17)30-15-21(27)24-23-14-19-9-5-11-26(19)18-8-3-6-16(12-18)22(28)29/h3-14H,15H2,1-2H3,(H,24,27)(H,28,29)/b23-14+.
What are the key properties of 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126106901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).