(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

C25H30N2O5 — CID 6445104

IUPAC(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O.C4H4O4/c1-2-21(24)23(19-11-7-4-8-12-19)20-14-16-22(17-20)15-13-18-9-5-3-6-10-18;5-3(6)1-2-4(7)8/h3-12,20H,2,13-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWROIVZXFKKBPRO-WLHGVMLRSA-N
MW438.52 g/mol
LogP3.46
Rot. Bonds8

About (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide (PubChem CID 6445104) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
PubChem CID6445104
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O.C4H4O4/c1-2-21(24)23(19-11-7-4-8-12-19)20-14-16-22(17-20)15-13-18-9-5-3-6-10-18;5-3(6)1-2-4(7)8/h3-12,20H,2,13-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWROIVZXFKKBPRO-WLHGVMLRSA-N
XLogP3.46
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 3076327
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
N-phenyl-N-[(3R,4R)-1-(2-phenylethyl)-3-prop-2-enylpiperidin-4-yl]propanamide
CID 121490834
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
N-[(3R,4S)-3-butyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 53344605

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide (CID 6445104) is (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide?
The InChIKey is WROIVZXFKKBPRO-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2O.C4H4O4/c1-2-21(24)23(19-11-7-4-8-12-19)20-14-16-22(17-20)15-13-18-9-5-3-6-10-18;5-3(6)1-2-4(7)8/h3-12,20H,2,13-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide?
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide has a molecular weight of 438.52 g/mol, XLogP of 3.46, 8 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-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 6445104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).