2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate

C15H17ClN3O5- — CID 8989815

IUPAC2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)[O-])c(Cl)c1
InChIInChI=1S/C15H18ClN3O5/c1-2-3-6-17-14(22)15(23)19-18-8-10-4-5-12(11(16)7-10)24-9-13(20)21/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-8-
InChIKeyPNECHUCVBVETJT-LSCVHKIXSA-M
MW354.77 g/mol
LogP-0.16
Rot. Bonds8

About 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate

2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate (PubChem CID 8989815) has the molecular formula C15H17ClN3O5- and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate
PubChem CID8989815
Molecular FormulaC15H17ClN3O5-
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC Name2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)[O-])c(Cl)c1
InChIInChI=1S/C15H18ClN3O5/c1-2-3-6-17-14(22)15(23)19-18-8-10-4-5-12(11(16)7-10)24-9-13(20)21/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-8-
InChIKeyPNECHUCVBVETJT-LSCVHKIXSA-M
XLogP-0.16
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-ethoxy-4-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8990059
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 8990254
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]pentanamide
CID 110506895
2-[4-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989742
N'-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8988943
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-methyloxamide
CID 8990228
N'-[(Z)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8902259
N-butyl-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 137085164
N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide
CID 8931666
N-butyl-N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126167062
N-butyl-N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 40977078
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126157153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate (CID 8989815) is 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate is CCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate?
The InChIKey is PNECHUCVBVETJT-LSCVHKIXSA-M. The full InChI is InChI=1S/C15H18ClN3O5/c1-2-3-6-17-14(22)15(23)19-18-8-10-4-5-12(11(16)7-10)24-9-13(20)21/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-8-.
What are the key properties of 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate?
2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate has a molecular weight of 354.77 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-chlorophenoxy]acetate is sourced from PubChem (CID 8989815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).