[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

C24H30N4O5 — CID 20555151

IUPAC[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCCCNC(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C24H30N4O5/c1-2-3-4-5-14-27-21(29)16-32-22(30)15-17-6-12-20(13-7-17)33-23(31)18-8-10-19(11-9-18)28-24(25)26/h6-13H,2-5,14-16H2,1H3,(H,27,29)(H4,25,26,28)
InChIKeyAAEZOYQHCSQZPU-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.59
Rot. Bonds12

About [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20555151) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20555151
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCCCNC(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C24H30N4O5/c1-2-3-4-5-14-27-21(29)16-32-22(30)15-17-6-12-20(13-7-17)33-23(31)18-8-10-19(11-9-18)28-24(25)26/h6-13H,2-5,14-16H2,1H3,(H,27,29)(H4,25,26,28)
InChIKeyAAEZOYQHCSQZPU-UHFFFAOYSA-N
XLogP2.59
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57308884
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575342
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 20555151) is [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is CCCCCCNC(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is AAEZOYQHCSQZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-2-3-4-5-14-27-21(29)16-32-22(30)15-17-6-12-20(13-7-17)33-23(31)18-8-10-19(11-9-18)28-24(25)26/h6-13H,2-5,14-16H2,1H3,(H,27,29)(H4,25,26,28).
What are the key properties of [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 454.53 g/mol, XLogP of 2.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20555151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).