2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide

C19H29N3O4 — CID 165420701

IUPAC2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)Cc2ccc(OC)c(OC)c2)N1C
InChIInChI=1S/C19H29N3O4/c1-20-18(23)11-14-6-7-15(22(14)2)12-21-19(24)10-13-5-8-16(25-3)17(9-13)26-4/h5,8-9,14-15H,6-7,10-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,15+/m1/s1
InChIKeyPCQXEEAFADHJQJ-CABCVRRESA-N
MW363.46 g/mol
LogP0.96
Rot. Bonds8

About 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide

2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide (PubChem CID 165420701) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide
PubChem CID165420701
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)Cc2ccc(OC)c(OC)c2)N1C
InChIInChI=1S/C19H29N3O4/c1-20-18(23)11-14-6-7-15(22(14)2)12-21-19(24)10-13-5-8-16(25-3)17(9-13)26-4/h5,8-9,14-15H,6-7,10-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,15+/m1/s1
InChIKeyPCQXEEAFADHJQJ-CABCVRRESA-N
XLogP0.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide (CID 165420701) is 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide is CNC(=O)C[C@H]1CC[C@@H](CNC(=O)Cc2ccc(OC)c(OC)c2)N1C.
What is the InChIKey of 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is PCQXEEAFADHJQJ-CABCVRRESA-N. The full InChI is InChI=1S/C19H29N3O4/c1-20-18(23)11-14-6-7-15(22(14)2)12-21-19(24)10-13-5-8-16(25-3)17(9-13)26-4/h5,8-9,14-15H,6-7,10-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,15+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide?
2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 363.46 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 165420701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).