(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide

C17H25N3O2 — CID 66509976

IUPAC(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCNCc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C17H25N3O2/c1-12(21)20-10-15(16(11-20)17(22)19(3)4)14-7-5-13(6-8-14)9-18-2/h5-8,15-16,18H,9-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyXNPBZAFRAPPDPB-JKSUJKDBSA-N
MW303.41 g/mol
LogP1.06
Rot. Bonds4

About (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 66509976) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID66509976
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCNCc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C17H25N3O2/c1-12(21)20-10-15(16(11-20)17(22)19(3)4)14-7-5-13(6-8-14)9-18-2/h5-8,15-16,18H,9-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyXNPBZAFRAPPDPB-JKSUJKDBSA-N
XLogP1.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 110082220
(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92620279
(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide
CID 110092788
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide
CID 92620463
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
CID 92620460
1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 43280986
(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide
CID 92620250
N,N-dimethyl-4-(methylaminomethyl)benzamide
CID 155590632
N,N-dimethyl-1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 67217657
ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 54057222
(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 92620230
(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151511

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide (CID 66509976) is (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide is CNCc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(=O)N(C)C)cc1.
What is the InChIKey of (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XNPBZAFRAPPDPB-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12(21)20-10-15(16(11-20)17(22)19(3)4)14-7-5-13(6-8-14)9-18-2/h5-8,15-16,18H,9-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 66509976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).