[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate

C21H26N4O3 — CID 54552676

IUPAC[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCN(C(=O)CC)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-3-5-14-25(19(26)4-2)17-10-12-18(13-11-17)28-20(27)15-6-8-16(9-7-15)24-21(22)23/h6-13H,3-5,14H2,1-2H3,(H4,22,23,24)
InChIKeyZKZYDBAVNCZITE-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.35
Rot. Bonds8

About [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 54552676) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID54552676
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCN(C(=O)CC)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-3-5-14-25(19(26)4-2)17-10-12-18(13-11-17)28-20(27)15-6-8-16(9-7-15)24-21(22)23/h6-13H,3-5,14H2,1-2H3,(H4,22,23,24)
InChIKeyZKZYDBAVNCZITE-UHFFFAOYSA-N
XLogP3.35
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[ethyl(methyl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575328
[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575342
[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
CID 12050597
[4-[ethyl(propan-2-yl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575364
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476

Frequently Asked Questions

What is the IUPAC name of [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate (CID 54552676) is [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate is CCCCN(C(=O)CC)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is ZKZYDBAVNCZITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-5-14-25(19(26)4-2)17-10-12-18(13-11-17)28-20(27)15-6-8-16(9-7-15)24-21(22)23/h6-13H,3-5,14H2,1-2H3,(H4,22,23,24).
What are the key properties of [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 54552676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).