N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide

C20H30N2O3 — CID 154796308

IUPACN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide
SMILESCOc1ccccc1CC(C)=CC(=O)N(C)C[C@@H]1C[C@H](OC)CN1C
InChIInChI=1S/C20H30N2O3/c1-15(10-16-8-6-7-9-19(16)25-5)11-20(23)22(3)13-17-12-18(24-4)14-21(17)2/h6-9,11,17-18H,10,12-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyXFTPHQGWGTXWKP-ROUUACIJSA-N
MW346.47 g/mol
LogP2.36
Rot. Bonds7

About N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide

N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide (PubChem CID 154796308) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide
PubChem CID154796308
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide
SMILESCOc1ccccc1CC(C)=CC(=O)N(C)C[C@@H]1C[C@H](OC)CN1C
InChIInChI=1S/C20H30N2O3/c1-15(10-16-8-6-7-9-19(16)25-5)11-20(23)22(3)13-17-12-18(24-4)14-21(17)2/h6-9,11,17-18H,10,12-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyXFTPHQGWGTXWKP-ROUUACIJSA-N
XLogP2.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.36
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

2-(5-fluoro-2-methoxyphenyl)-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128981964
3-ethyl-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 128982012
(2S,4S)-4-methoxy-N-[2-(2-methoxyphenoxy)ethyl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 128980206
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2-(2-methyl-1-benzofuran-3-yl)acetamide
CID 128982045
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
(Z)-4-(2-methoxyphenyl)-N,3-dimethyl-N-(2-pyridin-2-ylethyl)but-2-enamide
CID 98289260
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126783799
1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
4-chloro-2-ethoxy-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 128987256
1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770838
(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide
CID 128975607
(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 98512356

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide?
The IUPAC name of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide (CID 154796308) is N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide.
What is the SMILES notation for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide?
The canonical SMILES for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide is COc1ccccc1CC(C)=CC(=O)N(C)C[C@@H]1C[C@H](OC)CN1C.
What is the InChIKey of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide?
The InChIKey is XFTPHQGWGTXWKP-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(10-16-8-6-7-9-19(16)25-5)11-20(23)22(3)13-17-12-18(24-4)14-21(17)2/h6-9,11,17-18H,10,12-14H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide?
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide has a molecular weight of 346.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide is sourced from PubChem (CID 154796308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).