methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate

C17H18BrN5O3 — CID 168603490

IUPACmethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(/N=C(/N)N=C(N)N)c(OCc2ccccc2)c1
InChIInChI=1S/C17H18BrN5O3/c1-25-15(24)11-7-12(18)14(22-17(21)23-16(19)20)13(8-11)26-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H6,19,20,21,22,23)
InChIKeyIPZZWSAKBXXSOY-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.03
Rot. Bonds5

About methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate

methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate (PubChem CID 168603490) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
PubChem CID168603490
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Namemethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(/N=C(/N)N=C(N)N)c(OCc2ccccc2)c1
InChIInChI=1S/C17H18BrN5O3/c1-25-15(24)11-7-12(18)14(22-17(21)23-16(19)20)13(8-11)26-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H6,19,20,21,22,23)
InChIKeyIPZZWSAKBXXSOY-UHFFFAOYSA-N
XLogP2.03
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate with MolForge

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Related Compounds

methyl 4-azido-3-bromo-5-phenylmethoxybenzoate
CID 169325430
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
CID 168638405
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 4059731
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate?
The IUPAC name of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate (CID 168603490) is methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate is COC(=O)c1cc(Br)c(/N=C(/N)N=C(N)N)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate?
The InChIKey is IPZZWSAKBXXSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-25-15(24)11-7-12(18)14(22-17(21)23-16(19)20)13(8-11)26-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H6,19,20,21,22,23).
What are the key properties of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate?
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate has a molecular weight of 420.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate is sourced from PubChem (CID 168603490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).