ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide

C24H32N4O6 — CID 144820644

IUPACethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OCc2c(C)cccc2N(C)N)c(C)c1.NNC=O
InChIInChI=1S/C23H28N2O5.CH4N2O/c1-6-29-23(28)22(27)16(4)21(26)17-10-11-20(15(3)12-17)30-13-18-14(2)8-7-9-19(18)25(5)24;2-3-1-4/h7-12,16H,6,13,24H2,1-5H3;1H,2H2,(H,3,4)
InChIKeyFUVZQXJCZBVSOK-UHFFFAOYSA-N
MW472.54 g/mol
LogP1.75
Rot. Bonds10

About ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide

ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide (PubChem CID 144820644) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide.

Molecular Properties

Compound Nameethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide
PubChem CID144820644
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nameethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OCc2c(C)cccc2N(C)N)c(C)c1.NNC=O
InChIInChI=1S/C23H28N2O5.CH4N2O/c1-6-29-23(28)22(27)16(4)21(26)17-10-11-20(15(3)12-17)30-13-18-14(2)8-7-9-19(18)25(5)24;2-3-1-4/h7-12,16H,6,13,24H2,1-5H3;1H,2H2,(H,3,4)
InChIKeyFUVZQXJCZBVSOK-UHFFFAOYSA-N
XLogP1.75
TPSA154.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]ethanone
CID 134300722
formohydrazide;1-[3-methoxy-2-[(2-methyl-4-prop-1-en-2-ylphenoxy)methyl]phenyl]-1-methylhydrazine
CID 144784769
4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-N,3-dimethyl-N-phenylaniline;formohydrazide
CID 144784749
1-[4-[[2-[amino(methyl)amino]-6-methoxyphenyl]methoxy]-3-methylphenyl]ethanone
CID 129110007
ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate
CID 118236315
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
1-[3-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]phenyl]-N-methoxy-1-phenylmethanimine;formohydrazide
CID 144834427
formohydrazide;3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 144784892
1-[2-[[3-(4-chlorophenyl)-5-methylphenoxy]methyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144739226
4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide
CID 144799663
1-[2-[[5-(5-bromo-2-methoxyphenyl)-6-methyl-2-pyridinyl]oxymethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144784276
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide?
The IUPAC name of ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide (CID 144820644) is ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide.
What is the SMILES notation for ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide?
The canonical SMILES for ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide is CCOC(=O)C(=O)C(C)C(=O)c1ccc(OCc2c(C)cccc2N(C)N)c(C)c1.NNC=O.
What is the InChIKey of ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide?
The InChIKey is FUVZQXJCZBVSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5.CH4N2O/c1-6-29-23(28)22(27)16(4)21(26)17-10-11-20(15(3)12-17)30-13-18-14(2)8-7-9-19(18)25(5)24;2-3-1-4/h7-12,16H,6,13,24H2,1-5H3;1H,2H2,(H,3,4).
What are the key properties of ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide?
ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide has a molecular weight of 472.54 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide is sourced from PubChem (CID 144820644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).