3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide

C20H23N3O3 — CID 57056088

IUPAC3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide
SMILESNC(=O)C(=Cc1ccc2c(c1)CCCO2)CNC[C@H](O)c1cccnc1
InChIInChI=1S/C20H23N3O3/c21-20(25)17(12-23-13-18(24)16-3-1-7-22-11-16)10-14-5-6-19-15(9-14)4-2-8-26-19/h1,3,5-7,9-11,18,23-24H,2,4,8,12-13H2,(H2,21,25)/t18-/m0/s1
InChIKeyJXZOEBMZTWBYDB-SFHVURJKSA-N
MW353.42 g/mol
LogP1.60
Rot. Bonds7

About 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide

3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide (PubChem CID 57056088) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide
PubChem CID57056088
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide
SMILESNC(=O)C(=Cc1ccc2c(c1)CCCO2)CNC[C@H](O)c1cccnc1
InChIInChI=1S/C20H23N3O3/c21-20(25)17(12-23-13-18(24)16-3-1-7-22-11-16)10-14-5-6-19-15(9-14)4-2-8-26-19/h1,3,5-7,9-11,18,23-24H,2,4,8,12-13H2,(H2,21,25)/t18-/m0/s1
InChIKeyJXZOEBMZTWBYDB-SFHVURJKSA-N
XLogP1.60
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-pyridin-3-ylpropan-1-amine
CID 65445324
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanol
CID 82241106
1-(2,3-dihydro-1-benzofuran-5-yl)-5-pyridin-3-ylpentan-3-ol
CID 105101240
(2R)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87711513
(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87711514
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-1-pyridin-3-ylpropan-1-amine
CID 65445510
N-[2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]-N-ethylcyclopropanecarboxamide
CID 75420561
N-[(S)-2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]ethanamine
CID 51695445
N-[(S)-2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]-N-ethylcyclopentene-1-carboxamide
CID 97320998
6-ethenyl-3,4-dihydro-2H-chromene
CID 23503811
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide (CID 57056088) is 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide is NC(=O)C(=Cc1ccc2c(c1)CCCO2)CNC[C@H](O)c1cccnc1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide?
The InChIKey is JXZOEBMZTWBYDB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O3/c21-20(25)17(12-23-13-18(24)16-3-1-7-22-11-16)10-14-5-6-19-15(9-14)4-2-8-26-19/h1,3,5-7,9-11,18,23-24H,2,4,8,12-13H2,(H2,21,25)/t18-/m0/s1.
What are the key properties of 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide?
3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide has a molecular weight of 353.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-6-yl)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]prop-2-enamide is sourced from PubChem (CID 57056088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).