methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate

C12H17N5O4 — CID 168603554

IUPACmethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(/N=C(\N)N=C(N)N)c(OC)c(OC)c1
InChIInChI=1S/C12H17N5O4/c1-19-8-5-6(10(18)21-3)4-7(9(8)20-2)16-12(15)17-11(13)14/h4-5H,1-3H3,(H6,13,14,15,16,17)
InChIKeySRTQNTBOASGHFO-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.29
Rot. Bonds4

About methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate

methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate (PubChem CID 168603554) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
PubChem CID168603554
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Namemethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(/N=C(\N)N=C(N)N)c(OC)c(OC)c1
InChIInChI=1S/C12H17N5O4/c1-19-8-5-6(10(18)21-3)4-7(9(8)20-2)16-12(15)17-11(13)14/h4-5H,1-3H3,(H6,13,14,15,16,17)
InChIKeySRTQNTBOASGHFO-UHFFFAOYSA-N
XLogP-0.29
TPSA147.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 168603550
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
CID 168603490
2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168601995
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168602205
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate (CID 168603554) is methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(/N=C(\N)N=C(N)N)c(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate?
The InChIKey is SRTQNTBOASGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-19-8-5-6(10(18)21-3)4-7(9(8)20-2)16-12(15)17-11(13)14/h4-5H,1-3H3,(H6,13,14,15,16,17).
What are the key properties of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate?
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate has a molecular weight of 295.30 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 168603554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).