3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide

C19H26N2O3 — CID 95388387

IUPAC3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide
SMILESCC(C)=CC(=O)NC[C@@H]1CCN(Cc2cc3c(cc2C)OCO3)C1
InChIInChI=1S/C19H26N2O3/c1-13(2)6-19(22)20-9-15-4-5-21(10-15)11-16-8-18-17(7-14(16)3)23-12-24-18/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyALXPKLJPKDPTOU-HNNXBMFYSA-N
MW330.43 g/mol
LogP2.63
Rot. Bonds5

About 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide

3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide (PubChem CID 95388387) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide
PubChem CID95388387
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide
SMILESCC(C)=CC(=O)NC[C@@H]1CCN(Cc2cc3c(cc2C)OCO3)C1
InChIInChI=1S/C19H26N2O3/c1-13(2)6-19(22)20-9-15-4-5-21(10-15)11-16-8-18-17(7-14(16)3)23-12-24-18/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyALXPKLJPKDPTOU-HNNXBMFYSA-N
XLogP2.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.63
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-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
CID 56760689
N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
CID 95230004
N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
CID 95194215
N-[[1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
CID 56752294
6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 112695840
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-hydroxybenzamide
CID 56707945
(6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol
CID 99982842
N-[[(3S)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95204127
N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 25281255
N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 125156142
N-[[(3S)-1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95217230
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide (CID 95388387) is 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide is CC(C)=CC(=O)NC[C@@H]1CCN(Cc2cc3c(cc2C)OCO3)C1.
What is the InChIKey of 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide?
The InChIKey is ALXPKLJPKDPTOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(2)6-19(22)20-9-15-4-5-21(10-15)11-16-8-18-17(7-14(16)3)23-12-24-18/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide?
3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide has a molecular weight of 330.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide is sourced from PubChem (CID 95388387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).