(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide

C23H26N2O3 — CID 110306584

IUPAC(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1)c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-17(18-7-3-2-4-8-18)13-23(26)24-15-20(25-11-5-6-12-25)19-9-10-21-22(14-19)28-16-27-21/h2-4,7-10,13-14,20H,5-6,11-12,15-16H2,1H3,(H,24,26)/b17-13+
InChIKeyZOYHBZDXPQMDMV-GHRIWEEISA-N
MW378.47 g/mol
LogP3.77
Rot. Bonds6

About (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide

(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide (PubChem CID 110306584) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide
PubChem CID110306584
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1)c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-17(18-7-3-2-4-8-18)13-23(26)24-15-20(25-11-5-6-12-25)19-9-10-21-22(14-19)28-16-27-21/h2-4,7-10,13-14,20H,5-6,11-12,15-16H2,1H3,(H,24,26)/b17-13+
InChIKeyZOYHBZDXPQMDMV-GHRIWEEISA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
CID 110427617
1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
CID 110354126
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 42457175
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]pentanamide
CID 110287494
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 52985969
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
(E)-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-phenylbut-2-enamide
CID 134028185
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]carbamate
CID 18574642
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide (CID 110306584) is (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide is C/C(=C\C(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1)c1ccccc1.
What is the InChIKey of (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide?
The InChIKey is ZOYHBZDXPQMDMV-GHRIWEEISA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17(18-7-3-2-4-8-18)13-23(26)24-15-20(25-11-5-6-12-25)19-9-10-21-22(14-19)28-16-27-21/h2-4,7-10,13-14,20H,5-6,11-12,15-16H2,1H3,(H,24,26)/b17-13+.
What are the key properties of (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide?
(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide has a molecular weight of 378.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 110306584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).