(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide

C20H26N4O5 — CID 70595551

IUPAC(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
SMILESCC1CC(=N/C(=N\c2ccccc2)N2CCCC2)N(C)O1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N4O.C4H4O4/c1-13-12-15(19(2)21-13)18-16(20-10-6-7-11-20)17-14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-5,8-9,13H,6-7,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-16+,18-15?;2-1-
InChIKeyWSHATULVXIIVMH-XWPLFPMWSA-N
MW402.45 g/mol
LogP2.54
Rot. Bonds3

About (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide

(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide (PubChem CID 70595551) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
PubChem CID70595551
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
SMILESCC1CC(=N/C(=N\c2ccccc2)N2CCCC2)N(C)O1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N4O.C4H4O4/c1-13-12-15(19(2)21-13)18-16(20-10-6-7-11-20)17-14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-5,8-9,13H,6-7,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-16+,18-15?;2-1-
InChIKeyWSHATULVXIIVMH-XWPLFPMWSA-N
XLogP2.54
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.54
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

(E)-but-2-enedioic acid;N-(1-methylpyrrolidin-2-ylidene)-N'-phenylmorpholine-4-carboximidamide
CID 66630041
(E)-but-2-enedioic acid;N-(3-methyl-1,3-oxazolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide
CID 70510611
N'-(3-methylphenyl)-N-(1-methylpiperidin-2-ylidene)morpholine-4-carboximidamide
CID 56989201
(NZ)-N-[amino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 23459662
(E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine
CID 12952956
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
N-(3-methyl-1,3-thiazolidin-2-ylidene)-N'-phenylthiomorpholine-4-carboximidamide
CID 70599632
N-(3,5-dimethyl-1,3-thiazol-2-ylidene)-N'-phenylmorpholine-4-carboximidamide
CID 54480757
N-[anilino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 54284526
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
CID 146162313
CID 146162313
(E)-4-oxo-N-(4-phenyldiazenylphenyl)-4-pyrrolidin-1-ylbut-2-enamide
CID 6055762

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide (CID 70595551) is (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide is CC1CC(=N/C(=N\c2ccccc2)N2CCCC2)N(C)O1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
The InChIKey is WSHATULVXIIVMH-XWPLFPMWSA-N. The full InChI is InChI=1S/C16H22N4O.C4H4O4/c1-13-12-15(19(2)21-13)18-16(20-10-6-7-11-20)17-14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-5,8-9,13H,6-7,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-16+,18-15?;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide?
(Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide has a molecular weight of 402.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(2,5-dimethyl-1,2-oxazolidin-3-ylidene)-N'-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 70595551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).