N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide

C20H25N9O2 — CID 53318957

IUPACN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide
SMILESC/C(=N/N=C(N)N)c1cc(NC(=O)COc2ccccc2)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)10-16(9-14)25-18(30)11-31-17-6-4-3-5-7-17/h3-10H,11H2,1-2H3,(H,25,30)(H4,21,22,28)(H4,23,24,29)/b26-12-,27-13+
InChIKeyPXAOGFDGXBTDQU-MKMZHBJZSA-N
MW423.48 g/mol
LogP0.70
Rot. Bonds8

About N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide

N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide (PubChem CID 53318957) has the molecular formula C20H25N9O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide
PubChem CID53318957
Molecular FormulaC20H25N9O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC NameN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide
SMILESC/C(=N/N=C(N)N)c1cc(NC(=O)COc2ccccc2)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)10-16(9-14)25-18(30)11-31-17-6-4-3-5-7-17/h3-10H,11H2,1-2H3,(H,25,30)(H4,21,22,28)(H4,23,24,29)/b26-12-,27-13+
InChIKeyPXAOGFDGXBTDQU-MKMZHBJZSA-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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Related Compounds

N-(4-methylphenyl)-2-phenoxyacetamide
CID 689977
N-(3-ethenylphenyl)-2-phenoxyacetamide
CID 2231690
N-(4-Isopropyl-phenyl)-2-phenoxy-acetamide
CID 690069
N-(3-methylphenyl)-2-phenoxyacetamide
CID 689978
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
N-[4-(benzyloxy)phenyl]-2-methoxyacetamide
CID 885672
N-(3-ethylphenyl)-2-phenoxyacetamide
CID 898185
2-{4-[(1Z)-N-hydroxyethanimidoyl]phenoxy}-N-(4-methoxyphenyl)propanamide
CID 5819960
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
N-(3-{N-[(3,5-dimethylphenoxy)acetyl]ethanehydrazonoyl}phenyl)cyclobutanecarboxamide
CID 5433962
N-(2,6-dimethylphenyl)-2-(3-methylphenoxy)acetamide
CID 743471
N-(2,6-Dimethyl-phenyl)-2-phenoxy-acetamide
CID 762949

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide?
The IUPAC name of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide (CID 53318957) is N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide is C/C(=N/N=C(N)N)c1cc(NC(=O)COc2ccccc2)cc(/C(C)=N/N=C(N)N)c1.
What is the InChIKey of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide?
The InChIKey is PXAOGFDGXBTDQU-MKMZHBJZSA-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)10-16(9-14)25-18(30)11-31-17-6-4-3-5-7-17/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 N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide?
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide 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 N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 53318957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).