N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide

C17H20N2O4 — CID 111595977

IUPACN-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCN(CC(O)COCc1ccccc1)C(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C17H20N2O4/c1-18(17(21)15-8-5-9-19(22)10-15)11-16(20)13-23-12-14-6-3-2-4-7-14/h2-10,16,20H,11-13H2,1H3
InChIKeyBIVQTPJMMZHBSE-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.97
Rot. Bonds7

About N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide

N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 111595977) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID111595977
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCN(CC(O)COCc1ccccc1)C(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C17H20N2O4/c1-18(17(21)15-8-5-9-19(22)10-15)11-16(20)13-23-12-14-6-3-2-4-7-14/h2-10,16,20H,11-13H2,1H3
InChIKeyBIVQTPJMMZHBSE-UHFFFAOYSA-N
XLogP0.97
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]pyridine-2-carboxylic acid
CID 119182403
N-(2-hydroxy-3-phenylmethoxypropyl)-N,2-dimethylpyridine-3-carboxamide
CID 111595938
N-(2-hydroxy-3-phenylmethoxypropyl)-N,4-dimethylthiophene-3-carboxamide
CID 111781993
N-(2-hydroxy-3-phenylmethoxypropyl)-N,2,5-trimethylfuran-3-carboxamide
CID 111595929
2-fluoro-N-(2-hydroxy-3-phenylmethoxypropyl)-N,4-dimethylbenzamide
CID 111781994
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
3-(3-acetylphenyl)-1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-1-methylurea
CID 52511984
2-(aminomethyl)-N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 119749056
4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673100
N-(2-hydroxy-3-phenylmethoxypropyl)-N-methylbicyclo[3.1.0]hexane-6-carboxamide
CID 111781995
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
3-(2-chlorophenyl)-1-(2-hydroxy-3-phenylmethoxypropyl)-1-methylurea
CID 47079416

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide (CID 111595977) is N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide is CN(CC(O)COCc1ccccc1)C(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is BIVQTPJMMZHBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-18(17(21)15-8-5-9-19(22)10-15)11-16(20)13-23-12-14-6-3-2-4-7-14/h2-10,16,20H,11-13H2,1H3.
What are the key properties of N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 111595977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).