2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide

C14H17ClN2O — CID 106228697

IUPAC2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide
SMILESC#CC(CC)NC(=O)c1cc(Cl)nc(C(C)C)c1
InChIInChI=1S/C14H17ClN2O/c1-5-11(6-2)16-14(18)10-7-12(9(3)4)17-13(15)8-10/h1,7-9,11H,6H2,2-4H3,(H,16,18)
InChIKeyNFUZHKBNVTWRDY-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide

2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide (PubChem CID 106228697) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide
PubChem CID106228697
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide
SMILESC#CC(CC)NC(=O)c1cc(Cl)nc(C(C)C)c1
InChIInChI=1S/C14H17ClN2O/c1-5-11(6-2)16-14(18)10-7-12(9(3)4)17-13(15)8-10/h1,7-9,11H,6H2,2-4H3,(H,16,18)
InChIKeyNFUZHKBNVTWRDY-UHFFFAOYSA-N
XLogP3.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-pent-1-yn-3-ylpyridine-4-carboxamide
CID 103579292
2-chloro-N-(4-methylpent-1-yn-3-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 114202175
2-chloro-N-(2-methylpentan-3-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379873
(2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid
CID 114037087
2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide
CID 103528396
3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide
CID 103579335
methyl (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]propanoate
CID 113379820
2,6-dichloro-N-pent-4-yn-2-ylpyridine-4-carboxamide
CID 115661799
2-chloro-N-(2,2-dimethylbutyl)-6-propan-2-ylpyridine-4-carboxamide
CID 103461104
2-chloro-N-hexyl-6-propan-2-ylpyridine-4-carboxamide
CID 113379798
2-chloro-N-(3-methylbutyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379713
2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide (CID 106228697) is 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide is C#CC(CC)NC(=O)c1cc(Cl)nc(C(C)C)c1.
What is the InChIKey of 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide?
The InChIKey is NFUZHKBNVTWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-5-11(6-2)16-14(18)10-7-12(9(3)4)17-13(15)8-10/h1,7-9,11H,6H2,2-4H3,(H,16,18).
What are the key properties of 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide?
2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide has a molecular weight of 264.76 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 106228697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).