4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide

C36H40BrN5O6 — CID 159673723

IUPAC4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide
SMILESNc1ccnc(C(=O)N(Cc2ccccc2)OC2CCCCO2)c1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C18H19BrN2O3.C18H21N3O3/c2*19-15-9-10-20-16(12-15)18(22)21(13-14-6-2-1-3-7-14)24-17-8-4-5-11-23-17/h1-3,6-7,9-10,12,17H,4-5,8,11,13H2;1-3,6-7,9-10,12,17H,4-5,8,11,13H2,(H2,19,20)
InChIKeyMUIFVCAJPZFCMY-UHFFFAOYSA-N
MW718.65 g/mol
LogP6.71
Rot. Bonds10

About 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide

4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide (PubChem CID 159673723) has the molecular formula C36H40BrN5O6 and a molecular weight of 718.65 g/mol. Its IUPAC name is 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide
PubChem CID159673723
Molecular FormulaC36H40BrN5O6
Molecular Weight718.65 g/mol
Exact Mass717.22
IUPAC Name4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide
SMILESNc1ccnc(C(=O)N(Cc2ccccc2)OC2CCCCO2)c1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C18H19BrN2O3.C18H21N3O3/c2*19-15-9-10-20-16(12-15)18(22)21(13-14-6-2-1-3-7-14)24-17-8-4-5-11-23-17/h1-3,6-7,9-10,12,17H,4-5,8,11,13H2;1-3,6-7,9-10,12,17H,4-5,8,11,13H2,(H2,19,20)
InChIKeyMUIFVCAJPZFCMY-UHFFFAOYSA-N
XLogP6.71
TPSA129.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.65
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-pyridine-2-carboxylic acid (4-fluoro-benzyl)-(tetrahydro-pyran-2-yloxy)-amide
CID 86681820
4-Azido-pyridine-2-carboxylic acid benzyl-(tetrahydro-pyran-2-yloxy)-amide
CID 86681778
N-benzyl-4-bromo-N-(tetrahydro-2H-pyran-2-yloxy)pyridine-2-carboxamide
CID 86681779
4-amino-N-benzyl-N-(tetrahydro-2H-pyran-2-yloxy)pyridine-2-carboxamide
CID 89511622
2-(4-bromophenyl)-N-(oxan-2-yloxy)-1,6-naphthyridine-4-carboxamide
CID 90316314
2-[4-(4-bromophenyl)phenyl]-N-(oxan-2-yloxy)-1,6-naphthyridine-4-carboxamide
CID 140161386
4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;4-azido-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-hydroxypyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;3,4-dihydro-2H-pyran
CID 158762240
N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate
CID 158870326
N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;tert-butyl 4-[2-[benzyl(hydroxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate
CID 160540259
4-amino-N-benzyl-N-[(2R)-oxan-2-yl]oxypyridine-2-carboxamide
CID 129391192
4-amino-N-benzyl-N-[(2S)-oxan-2-yl]oxypyridine-2-carboxamide
CID 129391193
N-benzyl-4-bromo-N-[(2R)-oxan-2-yl]oxypyridine-2-carboxamide
CID 129391205

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide?
The IUPAC name of 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide (CID 159673723) is 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide?
The canonical SMILES for 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide is Nc1ccnc(C(=O)N(Cc2ccccc2)OC2CCCCO2)c1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1.
What is the InChIKey of 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide?
The InChIKey is MUIFVCAJPZFCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3.C18H21N3O3/c2*19-15-9-10-20-16(12-15)18(22)21(13-14-6-2-1-3-7-14)24-17-8-4-5-11-23-17/h1-3,6-7,9-10,12,17H,4-5,8,11,13H2;1-3,6-7,9-10,12,17H,4-5,8,11,13H2,(H2,19,20).
What are the key properties of 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide?
4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide has a molecular weight of 718.65 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide is sourced from PubChem (CID 159673723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).