N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene

C23H33BrN2O2 — CID 164567064

IUPACN-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene
SMILESCC.COCc1ccccc1.Cc1cc(Br)ncc1NC(=O)C1CCCCC1
InChIInChI=1S/C13H17BrN2O.C8H10O.C2H6/c1-9-7-12(14)15-8-11(9)16-13(17)10-5-3-2-4-6-10;1-9-7-8-5-3-2-4-6-8;1-2/h7-8,10H,2-6H2,1H3,(H,16,17);2-6H,7H2,1H3;1-2H3
InChIKeyCJOKYMPWPGFGKY-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.53
Rot. Bonds4

About N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene

N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene (PubChem CID 164567064) has the molecular formula C23H33BrN2O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene.

Molecular Properties

Compound NameN-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene
PubChem CID164567064
Molecular FormulaC23H33BrN2O2
Molecular Weight449.43 g/mol
Exact Mass448.17
IUPAC NameN-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene
SMILESCC.COCc1ccccc1.Cc1cc(Br)ncc1NC(=O)C1CCCCC1
InChIInChI=1S/C13H17BrN2O.C8H10O.C2H6/c1-9-7-12(14)15-8-11(9)16-13(17)10-5-3-2-4-6-10;1-9-7-8-5-3-2-4-6-8;1-2/h7-8,10H,2-6H2,1H3,(H,16,17);2-6H,7H2,1H3;1-2H3
InChIKeyCJOKYMPWPGFGKY-UHFFFAOYSA-N
XLogP6.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-5-phenylmethoxyphenyl)cyclopentanecarboxamide
CID 58221370
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
N-[6-(butanoylamino)-4-methyl-3-pyridinyl]cyclohexanecarboxamide
CID 1452762
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
N'-(cyclohexanecarbonyl)-3-(methoxymethyl)benzohydrazide
CID 9327271
N-(6-bromo-2-methyl-3-pyridinyl)cyclohexanecarboxamide
CID 103909516
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
N-[6-(cyclohexanecarbonylamino)-4-methyl-3-pyridinyl]pyridine-3-carboxamide
CID 3278008
N-[4-methyl-6-(propanoylamino)-3-pyridinyl]cyclopropanecarboxamide
CID 1452755
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
N-(2-ethoxy-3-pyridinyl)cyclohexanecarboxamide
CID 34958678

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene?
The IUPAC name of N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene (CID 164567064) is N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene.
What is the SMILES notation for N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene?
The canonical SMILES for N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene is CC.COCc1ccccc1.Cc1cc(Br)ncc1NC(=O)C1CCCCC1.
What is the InChIKey of N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene?
The InChIKey is CJOKYMPWPGFGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.C8H10O.C2H6/c1-9-7-12(14)15-8-11(9)16-13(17)10-5-3-2-4-6-10;1-9-7-8-5-3-2-4-6-8;1-2/h7-8,10H,2-6H2,1H3,(H,16,17);2-6H,7H2,1H3;1-2H3.
What are the key properties of N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene?
N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene has a molecular weight of 449.43 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene is sourced from PubChem (CID 164567064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).