4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid

C21H26ClN3O3 — CID 8974024

IUPAC4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid
SMILESCCN(CC)Cc1cc(/C(C)=N\Nc2cc(C(=O)O)ccc2Cl)ccc1OC
InChIInChI=1S/C21H26ClN3O3/c1-5-25(6-2)13-17-11-15(8-10-20(17)28-4)14(3)23-24-19-12-16(21(26)27)7-9-18(19)22/h7-12,24H,5-6,13H2,1-4H3,(H,26,27)/b23-14-
InChIKeyNWSOSISCUXPVLH-UCQKPKSFSA-N
MW403.91 g/mol
LogP4.72
Rot. Bonds9

About 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid

4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid (PubChem CID 8974024) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid
PubChem CID8974024
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid
SMILESCCN(CC)Cc1cc(/C(C)=N\Nc2cc(C(=O)O)ccc2Cl)ccc1OC
InChIInChI=1S/C21H26ClN3O3/c1-5-25(6-2)13-17-11-15(8-10-20(17)28-4)14(3)23-24-19-12-16(21(26)27)7-9-18(19)22/h7-12,24H,5-6,13H2,1-4H3,(H,26,27)/b23-14-
InChIKeyNWSOSISCUXPVLH-UCQKPKSFSA-N
XLogP4.72
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 9016645
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
CID 9014893
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-2-fluorobenzamide
CID 9235818
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8973961
4-chloro-3-[(2Z)-2-[1-(2,6-difluorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 8973586
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
2-(benzimidazol-1-yl)-N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]acetamide
CID 9121111
4-chloro-3-[(2Z)-2-(1-pyridin-2-ylethylidene)hydrazinyl]benzoic acid
CID 8973589
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid (CID 8974024) is 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid is CCN(CC)Cc1cc(/C(C)=N\Nc2cc(C(=O)O)ccc2Cl)ccc1OC.
What is the InChIKey of 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid?
The InChIKey is NWSOSISCUXPVLH-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-25(6-2)13-17-11-15(8-10-20(17)28-4)14(3)23-24-19-12-16(21(26)27)7-9-18(19)22/h7-12,24H,5-6,13H2,1-4H3,(H,26,27)/b23-14-.
What are the key properties of 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid?
4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid has a molecular weight of 403.91 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 8974024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).