[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

C21H26N4O3 — CID 20575327

IUPAC[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-3-4-13-25(2)19(26)14-15-5-11-18(12-6-15)28-20(27)16-7-9-17(10-8-16)24-21(22)23/h5-12H,3-4,13-14H2,1-2H3,(H4,22,23,24)
InChIKeyMVLDVYSKOUNEPZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.61
Rot. Bonds8

About [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20575327) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20575327
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCCN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-3-4-13-25(2)19(26)14-15-5-11-18(12-6-15)28-20(27)16-7-9-17(10-8-16)24-21(22)23/h5-12H,3-4,13-14H2,1-2H3,(H4,22,23,24)
InChIKeyMVLDVYSKOUNEPZ-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate
CID 54552676
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[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-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57308884
[4-[ethyl(methyl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575328
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 20575327) is [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is CCCCN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is MVLDVYSKOUNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-4-13-25(2)19(26)14-15-5-11-18(12-6-15)28-20(27)16-7-9-17(10-8-16)24-21(22)23/h5-12H,3-4,13-14H2,1-2H3,(H4,22,23,24).
What are the key properties of [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20575327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).