(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide

C19H24N4O5 — CID 70510611

IUPAC(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
SMILESCN1CCOC1=N/C(=N\c1ccccc1)N1CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H20N4O.C4H4O4/c1-18-11-12-20-15(18)17-14(19-9-5-6-10-19)16-13-7-3-2-4-8-13;5-3(6)1-2-4(7)8/h2-4,7-8H,5-6,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b16-14+,17-15?;2-1+
InChIKeySRNVYYWWRPCOCA-IXJXVAIWSA-N
MW388.42 g/mol
LogP1.80
Rot. Bonds3

About (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide

(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide (PubChem CID 70510611) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
PubChem CID70510611
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
SMILESCN1CCOC1=N/C(=N\c1ccccc1)N1CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H20N4O.C4H4O4/c1-18-11-12-20-15(18)17-14(19-9-5-6-10-19)16-13-7-3-2-4-8-13;5-3(6)1-2-4(7)8/h2-4,7-8H,5-6,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b16-14+,17-15?;2-1+
InChIKeySRNVYYWWRPCOCA-IXJXVAIWSA-N
XLogP1.80
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate
CID 57109264
(E)-but-2-enedioic acid;N-(1-methylpyrrolidin-2-ylidene)-N'-phenylmorpholine-4-carboximidamide
CID 66630041
(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
CID 70595551
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
N-(3-methyl-1,3-thiazolidin-2-ylidene)-N'-phenylthiomorpholine-4-carboximidamide
CID 70599632
N'-(3-methylphenyl)-N-(1-methylpiperidin-2-ylidene)morpholine-4-carboximidamide
CID 56989201
N-(3,5-dimethyl-1,3-thiazol-2-ylidene)-N'-phenylmorpholine-4-carboximidamide
CID 54480757
(NZ)-N-[amino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 23459662
(E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 169428200
N-methyl-N-[(N-phenyl-C-pyrrolidin-1-ylcarbonimidoyl)-pyrrolidin-1-ylphosphoryl]methanamine
CID 11864755
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
N-[anilino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 54284526

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide (CID 70510611) is (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide is CN1CCOC1=N/C(=N\c1ccccc1)N1CCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
The InChIKey is SRNVYYWWRPCOCA-IXJXVAIWSA-N. The full InChI is InChI=1S/C15H20N4O.C4H4O4/c1-18-11-12-20-15(18)17-14(19-9-5-6-10-19)16-13-7-3-2-4-8-13;5-3(6)1-2-4(7)8/h2-4,7-8H,5-6,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b16-14+,17-15?;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide has a molecular weight of 388.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 70510611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).