[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate

C23H26N4O6 — CID 10602745

IUPAC[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)OCC(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H26N4O6/c24-23(25)26-18-6-4-17(5-7-18)22(30)33-19-8-1-16(2-9-19)3-10-21(29)32-15-20(28)27-11-13-31-14-12-27/h1-2,4-9H,3,10-15H2,(H4,24,25,26)
InChIKeyCRLTVMWWAFLGJW-UHFFFAOYSA-N
MW454.48 g/mol
LogP1.15
Rot. Bonds8

About [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 10602745) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID10602745
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)OCC(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H26N4O6/c24-23(25)26-18-6-4-17(5-7-18)22(30)33-19-8-1-16(2-9-19)3-10-21(29)32-15-20(28)27-11-13-31-14-12-27/h1-2,4-9H,3,10-15H2,(H4,24,25,26)
InChIKeyCRLTVMWWAFLGJW-UHFFFAOYSA-N
XLogP1.15
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.15
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-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555150
(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 90291269
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate
CID 10816229
N'-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrrolidine-1-carboximidamide;hydrobromide
CID 19599231
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
(2-morpholin-4-yl-2-oxoethyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 7690254
[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 175512257
2-chloro-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]ethanimidamide
CID 169365684
(2-morpholin-4-yl-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607617

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 10602745) is [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)OCC(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is CRLTVMWWAFLGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c24-23(25)26-18-6-4-17(5-7-18)22(30)33-19-8-1-16(2-9-19)3-10-21(29)32-15-20(28)27-11-13-31-14-12-27/h1-2,4-9H,3,10-15H2,(H4,24,25,26).
What are the key properties of [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 454.48 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 10602745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).