2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide

C20H25N9O2 — CID 53325118

IUPAC2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide
SMILESC/C(=N/N=C(N)N)c1cc(OCC(=O)Nc2ccccc2)cc(/C(C)=N\N=C(N)N)c1
InChIInChI=1S/C20H25N9O2/c1-12(26-28-19(21)22)14-8-15(13(2)27-29-20(23)24)10-17(9-14)31-11-18(30)25-16-6-4-3-5-7-16/h3-10H,11H2,1-2H3,(H,25,30)(H4,21,22,28)(H4,23,24,29)/b26-12-,27-13-
InChIKeyHCFZYYQDUFBMOR-KTDSDSLMSA-N
MW423.48 g/mol
LogP0.70
Rot. Bonds8

About 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide

2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide (PubChem CID 53325118) has the molecular formula C20H25N9O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide
PubChem CID53325118
Molecular FormulaC20H25N9O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide
SMILESC/C(=N/N=C(N)N)c1cc(OCC(=O)Nc2ccccc2)cc(/C(C)=N\N=C(N)N)c1
InChIInChI=1S/C20H25N9O2/c1-12(26-28-19(21)22)14-8-15(13(2)27-29-20(23)24)10-17(9-14)31-11-18(30)25-16-6-4-3-5-7-16/h3-10H,11H2,1-2H3,(H,25,30)(H4,21,22,28)(H4,23,24,29)/b26-12-,27-13-
InChIKeyHCFZYYQDUFBMOR-KTDSDSLMSA-N
XLogP0.70
TPSA191.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide (CID 53325118) is 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide is C/C(=N/N=C(N)N)c1cc(OCC(=O)Nc2ccccc2)cc(/C(C)=N\N=C(N)N)c1.
What is the InChIKey of 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide?
The InChIKey is HCFZYYQDUFBMOR-KTDSDSLMSA-N. The full InChI is InChI=1S/C20H25N9O2/c1-12(26-28-19(21)22)14-8-15(13(2)27-29-20(23)24)10-17(9-14)31-11-18(30)25-16-6-4-3-5-7-16/h3-10H,11H2,1-2H3,(H,25,30)(H4,21,22,28)(H4,23,24,29)/b26-12-,27-13-.
What are the key properties of 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide?
2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide has a molecular weight of 423.48 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 53325118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).