2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid

C18H16ClN3O5 — CID 8989647

IUPAC2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1/C=N\NC(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16ClN3O5/c19-14-6-7-15(27-11-16(23)24)13(8-14)10-21-22-18(26)17(25)20-9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)(H,22,26)(H,23,24)/b21-10-
InChIKeyNJKOHMPKAGJQNG-FBHDLOMBSA-N
MW389.80 g/mol
LogP1.57
Rot. Bonds7

About 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid

2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid (PubChem CID 8989647) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid
PubChem CID8989647
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1/C=N\NC(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16ClN3O5/c19-14-6-7-15(27-11-16(23)24)13(8-14)10-21-22-18(26)17(25)20-9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)(H,22,26)(H,23,24)/b21-10-
InChIKeyNJKOHMPKAGJQNG-FBHDLOMBSA-N
XLogP1.57
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-[2-[2-(benzylamino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126260731
N'-[(Z)-[2-[2-(benzylamino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126262087
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989556
2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989649
N-benzyl-N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]oxamide
CID 8988880
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126178317
2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989642
N-[(4-chlorophenyl)methyl]-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 5073412
N'-(benzylideneamino)-N-[(4-chlorophenyl)methyl]oxamide
CID 2244358
N-benzyl-N'-[(Z)-[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8903011
N-[(4-chlorophenyl)methyl]-N'-[(Z)-(2-methylphenyl)methylideneamino]oxamide
CID 8898840
N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126177218

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid (CID 8989647) is 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1/C=N\NC(=O)C(=O)NCc1ccccc1.
What is the InChIKey of 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid?
The InChIKey is NJKOHMPKAGJQNG-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c19-14-6-7-15(27-11-16(23)24)13(8-14)10-21-22-18(26)17(25)20-9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)(H,22,26)(H,23,24)/b21-10-.
What are the key properties of 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid?
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid has a molecular weight of 389.80 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 8989647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).