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

C26H37N17O2 — CID 53321180

IUPAC2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide
SMILESC/C(=N/N=C(N)N)c1cc(OCC(=O)Nc2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)cc(/C(C)=N\N=C(N)N)c1
InChIInChI=1S/C26H37N17O2/c1-12(36-40-23(27)28)16-5-17(13(2)37-41-24(29)30)8-20(7-16)35-22(44)11-45-21-9-18(14(3)38-42-25(31)32)6-19(10-21)15(4)39-43-26(33)34/h5-10H,11H2,1-4H3,(H,35,44)(H4,27,28,40)(H4,29,30,41)(H4,31,32,42)(H4,33,34,43)/b36-12-,37-13+,38-14-,39-15-
InChIKeyFQWHOKUCULRZGP-ZRJVZSFSSA-N
MW619.70 g/mol
LogP-1.31
Rot. Bonds12

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

2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 53321180) has the molecular formula C26H37N17O2 and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide
PubChem CID53321180
Molecular FormulaC26H37N17O2
Molecular Weight619.70 g/mol
Exact Mass619.33
IUPAC Name2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide
SMILESC/C(=N/N=C(N)N)c1cc(OCC(=O)Nc2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)cc(/C(C)=N\N=C(N)N)c1
InChIInChI=1S/C26H37N17O2/c1-12(36-40-23(27)28)16-5-17(13(2)37-41-24(29)30)8-20(7-16)35-22(44)11-45-21-9-18(14(3)38-42-25(31)32)6-19(10-21)15(4)39-43-26(33)34/h5-10H,11H2,1-4H3,(H,35,44)(H4,27,28,40)(H4,29,30,41)(H4,31,32,42)(H4,33,34,43)/b36-12-,37-13+,38-14-,39-15-
InChIKeyFQWHOKUCULRZGP-ZRJVZSFSSA-N
XLogP-1.31
TPSA345.37 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 5-1.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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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Related Compounds

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CID 898185
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CID 5433962
N-(2,6-dimethylphenyl)-2-(3-methylphenoxy)acetamide
CID 743471
2-(3,5-dimethylphenoxy)-N-(4-fluorophenyl)acetamide
CID 723379
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide
CID 53318957
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide
CID 53325117
2-(3,5-bis(-1-(2-carbamimidoylhydrazono)ethyl)phenoxy)-N-phenylacetamide
CID 53325118
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide
CID 53326426
2-(2-tert-butylphenoxy)-N-(4-carbamimidoylphenyl)acetamide
CID 168281446
N-(3,5-dimethylphenyl)-2-(4-ethoxyphenoxy)acetamide
CID 732608
Acetamide, 2-(4-((hydroxyimino)phenylmethyl)phenoxy)-N-phenyl-
CID 9554235
N-(2,3-dimethylphenyl)-2-(3-methylphenoxy)acetamide
CID 795355

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide?
The IUPAC name of 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide (CID 53321180) is 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide.
What is the SMILES notation for 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide?
The canonical SMILES for 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide is C/C(=N/N=C(N)N)c1cc(OCC(=O)Nc2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)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-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide?
The InChIKey is FQWHOKUCULRZGP-ZRJVZSFSSA-N. The full InChI is InChI=1S/C26H37N17O2/c1-12(36-40-23(27)28)16-5-17(13(2)37-41-24(29)30)8-20(7-16)35-22(44)11-45-21-9-18(14(3)38-42-25(31)32)6-19(10-21)15(4)39-43-26(33)34/h5-10H,11H2,1-4H3,(H,35,44)(H4,27,28,40)(H4,29,30,41)(H4,31,32,42)(H4,33,34,43)/b36-12-,37-13+,38-14-,39-15-.
What are the key properties of 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide?
2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 619.70 g/mol, XLogP of -1.31, 12 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 53321180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).