3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid

C22H23Cl2N5O6 — CID 70059396

IUPAC3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid
SMILESCCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)CNC(=O)c1cc(/N=C/NN)cc(C(=O)O)c1
InChIInChI=1S/C22H23Cl2N5O6/c1-2-35-22(34)18(5-12-3-15(23)9-16(24)4-12)29-19(30)10-26-20(31)13-6-14(21(32)33)8-17(7-13)27-11-28-25/h3-4,6-9,11,18H,2,5,10,25H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)
InChIKeyZRDFPBRGHMGBKN-UHFFFAOYSA-N
MW524.36 g/mol
LogP1.84
Rot. Bonds11

About 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid

3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid (PubChem CID 70059396) has the molecular formula C22H23Cl2N5O6 and a molecular weight of 524.36 g/mol. Its IUPAC name is 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid
PubChem CID70059396
Molecular FormulaC22H23Cl2N5O6
Molecular Weight524.36 g/mol
Exact Mass523.10
IUPAC Name3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid
SMILESCCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)CNC(=O)c1cc(/N=C/NN)cc(C(=O)O)c1
InChIInChI=1S/C22H23Cl2N5O6/c1-2-35-22(34)18(5-12-3-15(23)9-16(24)4-12)29-19(30)10-26-20(31)13-6-14(21(32)33)8-17(7-13)27-11-28-25/h3-4,6-9,11,18H,2,5,10,25H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)
InChIKeyZRDFPBRGHMGBKN-UHFFFAOYSA-N
XLogP1.84
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.36
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 70203017
4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 122033369
3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid
CID 22608350
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
CID 70198860
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
CID 70059593
2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
CID 174397633
ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
CID 70211012
3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162319975
ethyl 2-[[2-[4-(hydrazinylmethylideneamino)butanoylamino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 19063163
ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 70082226

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid?
The IUPAC name of 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid (CID 70059396) is 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid.
What is the SMILES notation for 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid?
The canonical SMILES for 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid is CCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)CNC(=O)c1cc(/N=C/NN)cc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid?
The InChIKey is ZRDFPBRGHMGBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O6/c1-2-35-22(34)18(5-12-3-15(23)9-16(24)4-12)29-19(30)10-26-20(31)13-6-14(21(32)33)8-17(7-13)27-11-28-25/h3-4,6-9,11,18H,2,5,10,25H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33).
What are the key properties of 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid?
3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid has a molecular weight of 524.36 g/mol, XLogP of 1.84, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid is sourced from PubChem (CID 70059396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).