(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone

C21H27N3O — CID 128970177

IUPAC(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(CN(C)Cc3cccnc3)C2)cc1C
InChIInChI=1S/C21H27N3O/c1-16-6-7-20(11-17(16)2)21(25)24-10-8-19(15-24)14-23(3)13-18-5-4-9-22-12-18/h4-7,9,11-12,19H,8,10,13-15H2,1-3H3
InChIKeyBUVNXWWUDGYKBQ-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.29
Rot. Bonds5

About (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone

(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 128970177) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID128970177
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(CN(C)Cc3cccnc3)C2)cc1C
InChIInChI=1S/C21H27N3O/c1-16-6-7-20(11-17(16)2)21(25)24-10-8-19(15-24)14-23(3)13-18-5-4-9-22-12-18/h4-7,9,11-12,19H,8,10,13-15H2,1-3H3
InChIKeyBUVNXWWUDGYKBQ-UHFFFAOYSA-N
XLogP3.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
(3,5-dimethylfuran-2-yl)-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 129401079
(3-methyl-1,2-oxazol-5-yl)-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 129400971
[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 128997703
(3S)-N-(4-methyl-3-pyridinyl)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 129342529
2,5,6-trimethyl-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]pyridazin-3-one
CID 127975170
2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 128997041
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401008
N-cyclopent-3-en-1-yl-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 128997042
3-methoxy-1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 128997268
2-(furan-3-yl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129400998

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 128970177) is (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(CN(C)Cc3cccnc3)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is BUVNXWWUDGYKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-6-7-20(11-17(16)2)21(25)24-10-8-19(15-24)14-23(3)13-18-5-4-9-22-12-18/h4-7,9,11-12,19H,8,10,13-15H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone?
(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 337.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128970177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).