N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

C21H26N2O3 — CID 110083112

IUPACN-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC(O)CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C21H26N2O3/c1-16(24)14-23-20(25)21(7-10-26-11-8-21)13-17-4-2-5-18(12-17)19-6-3-9-22-15-19/h2-6,9,12,15-16,24H,7-8,10-11,13-14H2,1H3,(H,23,25)
InChIKeyOWQBATKEWRPCBL-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.58
Rot. Bonds6

About N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 110083112) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID110083112
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC(O)CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C21H26N2O3/c1-16(24)14-23-20(25)21(7-10-26-11-8-21)13-17-4-2-5-18(12-17)19-6-3-9-22-15-19/h2-6,9,12,15-16,24H,7-8,10-11,13-14H2,1H3,(H,23,25)
InChIKeyOWQBATKEWRPCBL-UHFFFAOYSA-N
XLogP2.58
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700
N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 125010649
N-[(2R)-1-methoxypropan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124952155
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124958697
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083127
N-(1-hydroxypropan-2-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082863
N-(2-hydroxyethyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082855
N-(1-methylcyclobutyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082879
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 110083112) is N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CC(O)CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1.
What is the InChIKey of N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is OWQBATKEWRPCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16(24)14-23-20(25)21(7-10-26-11-8-21)13-17-4-2-5-18(12-17)19-6-3-9-22-15-19/h2-6,9,12,15-16,24H,7-8,10-11,13-14H2,1H3,(H,23,25).
What are the key properties of N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 110083112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).