[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

C24H30N4O5 — CID 57308884

IUPAC[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCNC(=O)C(CC)OC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C24H30N4O5/c1-3-5-14-27-22(30)20(4-2)33-21(29)15-16-6-12-19(13-7-16)32-23(31)17-8-10-18(11-9-17)28-24(25)26/h6-13,20H,3-5,14-15H2,1-2H3,(H,27,30)(H4,25,26,28)
InChIKeyPJDSOLVYLSDKTC-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.59
Rot. Bonds11

About [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 57308884) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID57308884
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCNC(=O)C(CC)OC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C24H30N4O5/c1-3-5-14-27-22(30)20(4-2)33-21(29)15-16-6-12-19(13-7-16)32-23(31)17-8-10-18(11-9-17)28-24(25)26/h6-13,20H,3-5,14-15H2,1-2H3,(H,27,30)(H4,25,26,28)
InChIKeyPJDSOLVYLSDKTC-UHFFFAOYSA-N
XLogP2.59
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
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-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575342
[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
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
4-[12-[[3-carboxy-2-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]propanoyl]amino]dodecylamino]-3-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 155093392

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 57308884) is [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is CCCCNC(=O)C(CC)OC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is PJDSOLVYLSDKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-3-5-14-27-22(30)20(4-2)33-21(29)15-16-6-12-19(13-7-16)32-23(31)17-8-10-18(11-9-17)28-24(25)26/h6-13,20H,3-5,14-15H2,1-2H3,(H,27,30)(H4,25,26,28).
What are the key properties of [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 454.53 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 57308884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).