2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide

C16H25ClN2O2 — CID 110028174

IUPAC2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)NCC(C)(C)C(O)C(C)C)c(Cl)n1
InChIInChI=1S/C16H25ClN2O2/c1-9(2)13(20)16(5,6)8-18-15(21)12-10(3)7-11(4)19-14(12)17/h7,9,13,20H,8H2,1-6H3,(H,18,21)
InChIKeyDTYSNJQKHHMXJD-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.12
Rot. Bonds5

About 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide

2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide (PubChem CID 110028174) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide
PubChem CID110028174
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)NCC(C)(C)C(O)C(C)C)c(Cl)n1
InChIInChI=1S/C16H25ClN2O2/c1-9(2)13(20)16(5,6)8-18-15(21)12-10(3)7-11(4)19-14(12)17/h7,9,13,20H,8H2,1-6H3,(H,18,21)
InChIKeyDTYSNJQKHHMXJD-UHFFFAOYSA-N
XLogP3.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 109381227
N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 109381177
2-chloro-N-(2-ethyl-4-hydroxybutyl)-4,6-dimethylpyridine-3-carboxamide
CID 110027836
3,5-difluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380870
2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide
CID 109380612
N-(3-hydroxy-2,2,4-trimethylpentyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 109380773
4-acetyl-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380851
N-(3-hydroxy-2,2,4-trimethylpentyl)-5-propan-2-yloxypyridine-3-carboxamide
CID 109380782
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide
CID 110027864
2-chloro-N-[(2-hydroxycyclopentyl)methyl]-4,6-dimethylpyridine-3-carboxamide
CID 110027707
N-(3-hydroxy-2,2,4-trimethylpentyl)-1H-indazole-5-carboxamide
CID 109381268

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide (CID 110028174) is 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide is Cc1cc(C)c(C(=O)NCC(C)(C)C(O)C(C)C)c(Cl)n1.
What is the InChIKey of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide?
The InChIKey is DTYSNJQKHHMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-9(2)13(20)16(5,6)8-18-15(21)12-10(3)7-11(4)19-14(12)17/h7,9,13,20H,8H2,1-6H3,(H,18,21).
What are the key properties of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide?
2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 312.84 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 110028174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).