2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

C15H17ClN3O5- — CID 8989642

IUPAC2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C15H18ClN3O5/c1-9(2)6-17-14(22)15(23)19-18-7-10-5-11(16)3-4-12(10)24-8-13(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-7-
InChIKeyJYTOQRKYRXFEHI-WSVATBPTSA-M
MW354.77 g/mol
LogP-0.31
Rot. Bonds7

About 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 8989642) has the molecular formula C15H17ClN3O5- and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID8989642
Molecular FormulaC15H17ClN3O5-
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC Name2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C15H18ClN3O5/c1-9(2)6-17-14(22)15(23)19-18-7-10-5-11(16)3-4-12(10)24-8-13(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-7-
InChIKeyJYTOQRKYRXFEHI-WSVATBPTSA-M
XLogP-0.31
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989656
N'-[(Z)-[2-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126168554
N'-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931357
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid
CID 8989647
4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 8989436
2-[4-bromo-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989696
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165008
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181022
N'-[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930390
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126170704
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990262
2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989984

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 8989642) is 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is CC(C)CNC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is JYTOQRKYRXFEHI-WSVATBPTSA-M. The full InChI is InChI=1S/C15H18ClN3O5/c1-9(2)6-17-14(22)15(23)19-18-7-10-5-11(16)3-4-12(10)24-8-13(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-7-.
What are the key properties of 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 354.77 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 8989642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).