2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C16H21N3O6 — CID 8989984

IUPAC2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCC(C)C)ccc1OCC(=O)O
InChIInChI=1S/C16H21N3O6/c1-10(2)7-17-15(22)16(23)19-18-8-11-4-5-12(13(6-11)24-3)25-9-14(20)21/h4-6,8,10H,7,9H2,1-3H3,(H,17,22)(H,19,23)(H,20,21)/b18-8-
InChIKeyRGDPCXCAWSLINJ-LSCVHKIXSA-N
MW351.36 g/mol
LogP0.38
Rot. Bonds8

About 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8989984) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8989984
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCC(C)C)ccc1OCC(=O)O
InChIInChI=1S/C16H21N3O6/c1-10(2)7-17-15(22)16(23)19-18-8-11-4-5-12(13(6-11)24-3)25-9-14(20)21/h4-6,8,10H,7,9H2,1-3H3,(H,17,22)(H,19,23)(H,20,21)/b18-8-
InChIKeyRGDPCXCAWSLINJ-LSCVHKIXSA-N
XLogP0.38
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.38
H-Bond Donors ≤ 53
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

N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 4316310
N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165343
N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126168398
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990262
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8990276
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181022
N-ethyl-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 8989083
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990088
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-propyloxamide
CID 5363155
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-propyloxamide
CID 8989086
2-[4-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 19061536

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 8989984) is 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is COc1cc(/C=N\NC(=O)C(=O)NCC(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is RGDPCXCAWSLINJ-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-10(2)7-17-15(22)16(23)19-18-8-11-4-5-12(13(6-11)24-3)25-9-14(20)21/h4-6,8,10H,7,9H2,1-3H3,(H,17,22)(H,19,23)(H,20,21)/b18-8-.
What are the key properties of 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 351.36 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8989984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).