2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride

C19H25Cl2N3O2 — CID 68956648

IUPAC2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(C(NCc1ccccc1)C(O)c1ccncc1)N1CCCC1
InChIInChI=1S/C19H23N3O2.2ClH/c23-18(16-8-10-20-11-9-16)17(19(24)22-12-4-5-13-22)21-14-15-6-2-1-3-7-15;;/h1-3,6-11,17-18,21,23H,4-5,12-14H2;2*1H
InChIKeyHVZRYXNKDSPXMC-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.74
Rot. Bonds6

About 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride

2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride (PubChem CID 68956648) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
PubChem CID68956648
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(C(NCc1ccccc1)C(O)c1ccncc1)N1CCCC1
InChIInChI=1S/C19H23N3O2.2ClH/c23-18(16-8-10-20-11-9-16)17(19(24)22-12-4-5-13-22)21-14-15-6-2-1-3-7-15;;/h1-3,6-11,17-18,21,23H,4-5,12-14H2;2*1H
InChIKeyHVZRYXNKDSPXMC-UHFFFAOYSA-N
XLogP2.74
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane
CID 161477369
N-[(2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 70894299
tert-butyl N-(1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl)carbamate;hydrochloride
CID 141300138
N-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]decanamide;methane
CID 159961798
2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride
CID 162171387
N-(1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl)-4-methoxybenzamide
CID 68955974
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
CID 158733904
6-amino-2-(benzylamino)-1-piperidin-1-ylhexan-1-one
CID 75237895
benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 68959389
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid
CID 160911365
(3S)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
CID 143270082
2-amino-3-hydroxy-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 23572000

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride (CID 68956648) is 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride is Cl.Cl.O=C(C(NCc1ccccc1)C(O)c1ccncc1)N1CCCC1.
What is the InChIKey of 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is HVZRYXNKDSPXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.2ClH/c23-18(16-8-10-20-11-9-16)17(19(24)22-12-4-5-13-22)21-14-15-6-2-1-3-7-15;;/h1-3,6-11,17-18,21,23H,4-5,12-14H2;2*1H.
What are the key properties of 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 398.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 68956648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).