[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate

C23H26N4O6 — CID 20555150

IUPAC[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C(=O)OCC(=O)N1CCOCC1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C23H26N4O6/c1-15(21(29)32-14-20(28)27-10-12-31-13-11-27)16-4-8-19(9-5-16)33-22(30)17-2-6-18(7-3-17)26-23(24)25/h2-9,15H,10-14H2,1H3,(H4,24,25,26)
InChIKeyBTTIKRFSAZKOJU-UHFFFAOYSA-N
MW454.48 g/mol
LogP1.32
Rot. Bonds7

About [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20555150) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20555150
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C(=O)OCC(=O)N1CCOCC1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C23H26N4O6/c1-15(21(29)32-14-20(28)27-10-12-31-13-11-27)16-4-8-19(9-5-16)33-22(30)17-2-6-18(7-3-17)26-23(24)25/h2-9,15H,10-14H2,1H3,(H4,24,25,26)
InChIKeyBTTIKRFSAZKOJU-UHFFFAOYSA-N
XLogP1.32
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.32
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'}

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Related Compounds

[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 10602745
[4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57038359
[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555156
[4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate
CID 10816229
[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 10549475
[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57279430
[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575346
2-chloro-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]ethanimidamide
CID 169365684
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 20555150) is [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate is CC(C(=O)OCC(=O)N1CCOCC1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is BTTIKRFSAZKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-15(21(29)32-14-20(28)27-10-12-31-13-11-27)16-4-8-19(9-5-16)33-22(30)17-2-6-18(7-3-17)26-23(24)25/h2-9,15H,10-14H2,1H3,(H4,24,25,26).
What are the key properties of [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 454.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20555150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).