[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate

C17H22N4O3 — CID 57109264

IUPAC[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(/N=C(\N=C2OCCN2C)N2CCCC2)cc1
InChIInChI=1S/C17H22N4O3/c1-13(22)24-15-7-5-14(6-8-15)18-16(21-9-3-4-10-21)19-17-20(2)11-12-23-17/h5-8H,3-4,9-12H2,1-2H3/b18-16+,19-17?
InChIKeyWSIGYYFHRIWHHD-LDZSMDDMSA-N
MW330.39 g/mol
LogP2.01
Rot. Bonds2

About [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate

[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate (PubChem CID 57109264) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate
PubChem CID57109264
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(/N=C(\N=C2OCCN2C)N2CCCC2)cc1
InChIInChI=1S/C17H22N4O3/c1-13(22)24-15-7-5-14(6-8-15)18-16(21-9-3-4-10-21)19-17-20(2)11-12-23-17/h5-8H,3-4,9-12H2,1-2H3/b18-16+,19-17?
InChIKeyWSIGYYFHRIWHHD-LDZSMDDMSA-N
XLogP2.01
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
CID 70510611
4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid
CID 123964984
(E)-but-2-enedioic acid;N-(1-methylpyrrolidin-2-ylidene)-N'-phenylmorpholine-4-carboximidamide
CID 66630041
N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide
CID 54521160
[4-[(4-ethylphenyl)diazenyl]phenyl] acetate
CID 4188126
(4-ethenylphenyl) acetate;oxirane
CID 158488844
[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
CID 45118753
N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide
CID 70529212
(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
CID 70595551
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 8977625
N'-(3-methylphenyl)-N-(1-methylpiperidin-2-ylidene)morpholine-4-carboximidamide
CID 56989201
N'-(4-fluorophenyl)-N-(1-methyl-2-pyridinylidene)morpholine-4-carboximidamide
CID 70511244

Frequently Asked Questions

What is the IUPAC name of [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate?
The IUPAC name of [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate (CID 57109264) is [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate.
What is the SMILES notation for [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate?
The canonical SMILES for [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate is CC(=O)Oc1ccc(/N=C(\N=C2OCCN2C)N2CCCC2)cc1.
What is the InChIKey of [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate?
The InChIKey is WSIGYYFHRIWHHD-LDZSMDDMSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-13(22)24-15-7-5-14(6-8-15)18-16(21-9-3-4-10-21)19-17-20(2)11-12-23-17/h5-8H,3-4,9-12H2,1-2H3/b18-16+,19-17?.
What are the key properties of [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate?
[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate has a molecular weight of 330.39 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate is sourced from PubChem (CID 57109264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).