[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate

C21H23N5O4 — CID 175512257

IUPAC[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(=O)C1CCC(=O)N1CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H23N5O4/c22-19(28)17-9-10-18(27)26(17)12-11-13-1-7-16(8-2-13)30-20(29)14-3-5-15(6-4-14)25-21(23)24/h1-8,17H,9-12H2,(H2,22,28)(H4,23,24,25)
InChIKeyYJXKVHLZKIAPEE-UHFFFAOYSA-N
MW409.45 g/mol
LogP0.83
Rot. Bonds7

About [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 175512257) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID175512257
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(=O)C1CCC(=O)N1CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H23N5O4/c22-19(28)17-9-10-18(27)26(17)12-11-13-1-7-16(8-2-13)30-20(29)14-3-5-15(6-4-14)25-21(23)24/h1-8,17H,9-12H2,(H2,22,28)(H4,23,24,25)
InChIKeyYJXKVHLZKIAPEE-UHFFFAOYSA-N
XLogP0.83
TPSA154.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(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-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 90291151
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 10602745
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282
[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 23037498

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 175512257) is [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate is NC(=O)C1CCC(=O)N1CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is YJXKVHLZKIAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c22-19(28)17-9-10-18(27)26(17)12-11-13-1-7-16(8-2-13)30-20(29)14-3-5-15(6-4-14)25-21(23)24/h1-8,17H,9-12H2,(H2,22,28)(H4,23,24,25).
What are the key properties of [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 409.45 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 175512257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).