(E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide

C22H32N2O3 — CID 174092630

IUPAC(E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide
SMILESCCN(C(=O)/C=C(\C)C(C)N1CCCC1)[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H32N2O3/c1-5-24(22(25)12-16(2)18(4)23-10-6-7-11-23)17(3)13-19-8-9-20-21(14-19)27-15-26-20/h8-9,12,14,17-18H,5-7,10-11,13,15H2,1-4H3/b16-12+/t17-,18?/m0/s1
InChIKeyYGLRIPYIZUAMAZ-UEACNSGKSA-N
MW372.51 g/mol
LogP3.63
Rot. Bonds7

About (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide

(E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide (PubChem CID 174092630) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide
PubChem CID174092630
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide
SMILESCCN(C(=O)/C=C(\C)C(C)N1CCCC1)[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H32N2O3/c1-5-24(22(25)12-16(2)18(4)23-10-6-7-11-23)17(3)13-19-8-9-20-21(14-19)27-15-26-20/h8-9,12,14,17-18H,5-7,10-11,13,15H2,1-4H3/b16-12+/t17-,18?/m0/s1
InChIKeyYGLRIPYIZUAMAZ-UEACNSGKSA-N
XLogP3.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-propan-2-ylazetidine-3-carboxamide
CID 168989406
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-(oxetan-3-yl)azetidine-3-carboxamide
CID 168989572
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
6-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylhexanamide
CID 168989675
2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
CID 168989431
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
CID 168989295
1-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]piperidine
CID 176959544
2-(1,3-benzodioxol-5-yl)-N-ethyl-N-(4-hydroxybutan-2-yl)acetamide
CID 56759211
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide (CID 174092630) is (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide is CCN(C(=O)/C=C(\C)C(C)N1CCCC1)[C@@H](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide?
The InChIKey is YGLRIPYIZUAMAZ-UEACNSGKSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-24(22(25)12-16(2)18(4)23-10-6-7-11-23)17(3)13-19-8-9-20-21(14-19)27-15-26-20/h8-9,12,14,17-18H,5-7,10-11,13,15H2,1-4H3/b16-12+/t17-,18?/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide?
(E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide has a molecular weight of 372.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide is sourced from PubChem (CID 174092630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).