[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate

C22H27N5O6 — CID 20641918

IUPAC[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCOCCOCCNC(=O)CNC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C22H27N5O6/c1-31-12-13-32-11-10-25-19(28)14-26-20(29)15-4-8-18(9-5-15)33-21(30)16-2-6-17(7-3-16)27-22(23)24/h2-9H,10-14H2,1H3,(H,25,28)(H,26,29)(H4,23,24,27)
InChIKeyRLLUFMRELDYMJN-UHFFFAOYSA-N
MW457.49 g/mol
LogP0.32
Rot. Bonds12

About [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20641918) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20641918
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCOCCOCCNC(=O)CNC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C22H27N5O6/c1-31-12-13-32-11-10-25-19(28)14-26-20(29)15-4-8-18(9-5-15)33-21(30)16-2-6-17(7-3-16)27-22(23)24/h2-9H,10-14H2,1H3,(H,25,28)(H,26,29)(H4,23,24,27)
InChIKeyRLLUFMRELDYMJN-UHFFFAOYSA-N
XLogP0.32
TPSA167.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate
CID 162785475
2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 162251794
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-(propan-2-ylideneamino)benzamide
CID 118012728
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide
CID 20641933
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate
CID 20641888
[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
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
(4-nitrosophenyl) N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 167089438

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 20641918) is [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate is COCCOCCNC(=O)CNC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is RLLUFMRELDYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-31-12-13-32-11-10-25-19(28)14-26-20(29)15-4-8-18(9-5-15)33-21(30)16-2-6-17(7-3-16)27-22(23)24/h2-9H,10-14H2,1H3,(H,25,28)(H,26,29)(H4,23,24,27).
What are the key properties of [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 457.49 g/mol, XLogP of 0.32, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20641918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).