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

C22H24N4O6 — CID 20555120

IUPAC[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)OCC(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H24N4O6/c23-22(24)25-17-5-3-16(4-6-17)21(29)32-18-7-1-15(2-8-18)13-20(28)31-14-19(27)26-9-11-30-12-10-26/h1-8H,9-14H2,(H4,23,24,25)
InChIKeyCOQFXCHKYWJMRK-UHFFFAOYSA-N
MW440.46 g/mol
LogP0.76
Rot. Bonds7

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

[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20555120) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20555120
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)OCC(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H24N4O6/c23-22(24)25-17-5-3-16(4-6-17)21(29)32-18-7-1-15(2-8-18)13-20(28)31-14-19(27)26-9-11-30-12-10-26/h1-8H,9-14H2,(H4,23,24,25)
InChIKeyCOQFXCHKYWJMRK-UHFFFAOYSA-N
XLogP0.76
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 10602745
[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555150
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate
CID 10816229
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
2-chloro-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]ethanimidamide
CID 169365684
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 20555120) is [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)OCC(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is COQFXCHKYWJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c23-22(24)25-17-5-3-16(4-6-17)21(29)32-18-7-1-15(2-8-18)13-20(28)31-14-19(27)26-9-11-30-12-10-26/h1-8H,9-14H2,(H4,23,24,25).
What are the key properties of [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 440.46 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20555120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).