(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide

C18H28N2O4 — CID 128975607

IUPAC(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc(C)c(CN(C)C(=O)[C@@H]2C[C@H](OC)CN2C)cc1OC
InChIInChI=1S/C18H28N2O4/c1-12-7-16(23-5)17(24-6)8-13(12)10-20(3)18(21)15-9-14(22-4)11-19(15)2/h7-8,14-15H,9-11H2,1-6H3/t14-,15-/m0/s1
InChIKeyKGQXEYZBPCBUCE-GJZGRUSLSA-N
MW336.43 g/mol
LogP1.69
Rot. Bonds6

About (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide

(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 128975607) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide
PubChem CID128975607
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc(C)c(CN(C)C(=O)[C@@H]2C[C@H](OC)CN2C)cc1OC
InChIInChI=1S/C18H28N2O4/c1-12-7-16(23-5)17(24-6)8-13(12)10-20(3)18(21)15-9-14(22-4)11-19(15)2/h7-8,14-15H,9-11H2,1-6H3/t14-,15-/m0/s1
InChIKeyKGQXEYZBPCBUCE-GJZGRUSLSA-N
XLogP1.69
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-methoxy-N-[2-(2-methoxyphenoxy)ethyl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 128980206
4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120690580
(2S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9085002
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119271772
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119690480
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
(3R)-3-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-N-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9084986
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide
CID 9277338
(2S,4S)-N-[2-(dimethylamino)ethyl]-4-methoxy-1-methyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 128985685

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide (CID 128975607) is (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide is COc1cc(C)c(CN(C)C(=O)[C@@H]2C[C@H](OC)CN2C)cc1OC.
What is the InChIKey of (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide?
The InChIKey is KGQXEYZBPCBUCE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12-7-16(23-5)17(24-6)8-13(12)10-20(3)18(21)15-9-14(22-4)11-19(15)2/h7-8,14-15H,9-11H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide?
(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 128975607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).