N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide

C13H17ClN2O2 — CID 114170454

IUPACN-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C13H17ClN2O2/c1-10-3-2-6-15-11(10)12(17)16-13(9-14)4-7-18-8-5-13/h2-3,6H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyWZGHHWVNKSOFRH-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.91
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide

N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide (PubChem CID 114170454) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide
PubChem CID114170454
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C13H17ClN2O2/c1-10-3-2-6-15-11(10)12(17)16-13(9-14)4-7-18-8-5-13/h2-3,6H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyWZGHHWVNKSOFRH-UHFFFAOYSA-N
XLogP1.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(hydroxymethyl)cyclopropyl]-3-methylpyridine-2-carboxamide
CID 115877759
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-[4-(chloromethyl)oxan-4-yl]quinoline-8-carboxamide
CID 106300490
N-[4-(chloromethyl)oxan-4-yl]-2-(2-methylphenyl)acetamide
CID 114170463
2-[1-[(3-methylpyridine-2-carbonyl)amino]cyclopentyl]acetic acid
CID 64671017
ethane;N-(4-ethylpiperidin-4-yl)-3-methylpyridine-2-carboxamide
CID 162725478
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methylpyridine-2-carboxamide
CID 103969592
1-[(3-methylpyridine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 62338755
N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300315
2-chloro-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-3-carboxamide
CID 104630360
N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 106300296
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide (CID 114170454) is N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)NC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide?
The InChIKey is WZGHHWVNKSOFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-10-3-2-6-15-11(10)12(17)16-13(9-14)4-7-18-8-5-13/h2-3,6H,4-5,7-9H2,1H3,(H,16,17).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide has a molecular weight of 268.74 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 114170454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).