1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone

C20H25N3O2 — CID 102563271

IUPAC1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccccc2CN2CCCC2CO)nc1
InChIInChI=1S/C20H25N3O2/c1-15(25)16-8-9-20(21-11-16)22-12-17-5-2-3-6-18(17)13-23-10-4-7-19(23)14-24/h2-3,5-6,8-9,11,19,24H,4,7,10,12-14H2,1H3,(H,21,22)
InChIKeyCNUWWBZZJXRDFL-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.85
Rot. Bonds7

About 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone

1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone (PubChem CID 102563271) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone
PubChem CID102563271
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccccc2CN2CCCC2CO)nc1
InChIInChI=1S/C20H25N3O2/c1-15(25)16-8-9-20(21-11-16)22-12-17-5-2-3-6-18(17)13-23-10-4-7-19(23)14-24/h2-3,5-6,8-9,11,19,24H,4,7,10,12-14H2,1H3,(H,21,22)
InChIKeyCNUWWBZZJXRDFL-UHFFFAOYSA-N
XLogP2.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone with MolForge

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Related Compounds

1-[6-[[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone
CID 99798306
(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide
CID 132970854
[1-[[2-(aminomethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 61407811
2-fluoro-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]benzamide
CID 75501739
(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 129445770
[1-[[6-(methylamino)-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol
CID 62208586
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 75453940
[1-[[2-[(oxolan-3-ylamino)methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 86786579
1-[6-[(2-imidazol-1-ylphenyl)methylamino]-3-pyridinyl]ethanone
CID 91651100
N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]thiophene-2-carboxamide
CID 97349470
[2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(methylamino)-3-pyridinyl]methanone
CID 62173422

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone (CID 102563271) is 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone is CC(=O)c1ccc(NCc2ccccc2CN2CCCC2CO)nc1.
What is the InChIKey of 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone?
The InChIKey is CNUWWBZZJXRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15(25)16-8-9-20(21-11-16)22-12-17-5-2-3-6-18(17)13-23-10-4-7-19(23)14-24/h2-3,5-6,8-9,11,19,24H,4,7,10,12-14H2,1H3,(H,21,22).
What are the key properties of 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone?
1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone is sourced from PubChem (CID 102563271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).