[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate

C13H18N4O3 — CID 168590735

IUPAC[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(C=NN=C(N)N)ccc1OC(=O)C(C)C
InChIInChI=1S/C13H18N4O3/c1-8(2)12(18)20-10-5-4-9(6-11(10)19-3)7-16-17-13(14)15/h4-8H,1-3H3,(H4,14,15,17)
InChIKeyNSBSPJWWJKIQLA-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.86
Rot. Bonds5

About [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate

[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate (PubChem CID 168590735) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
PubChem CID168590735
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(C=NN=C(N)N)ccc1OC(=O)C(C)C
InChIInChI=1S/C13H18N4O3/c1-8(2)12(18)20-10-5-4-9(6-11(10)19-3)7-16-17-13(14)15/h4-8H,1-3H3,(H4,14,15,17)
InChIKeyNSBSPJWWJKIQLA-UHFFFAOYSA-N
XLogP0.86
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168591498
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
2-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880684
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656

Frequently Asked Questions

What is the IUPAC name of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate?
The IUPAC name of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate (CID 168590735) is [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate is COc1cc(C=NN=C(N)N)ccc1OC(=O)C(C)C.
What is the InChIKey of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate?
The InChIKey is NSBSPJWWJKIQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(2)12(18)20-10-5-4-9(6-11(10)19-3)7-16-17-13(14)15/h4-8H,1-3H3,(H4,14,15,17).
What are the key properties of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate?
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate has a molecular weight of 278.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate is sourced from PubChem (CID 168590735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).