4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide

C13H17N3O — CID 114161466

IUPAC4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide
SMILESC#CC(CCC)Nc1ccnc(C(=O)NC)c1
InChIInChI=1S/C13H17N3O/c1-4-6-10(5-2)16-11-7-8-15-12(9-11)13(17)14-3/h2,7-10H,4,6H2,1,3H3,(H,14,17)(H,15,16)
InChIKeyIPUZJEHZYMFCIZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.65
Rot. Bonds5

About 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide

4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide (PubChem CID 114161466) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide
PubChem CID114161466
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide
SMILESC#CC(CCC)Nc1ccnc(C(=O)NC)c1
InChIInChI=1S/C13H17N3O/c1-4-6-10(5-2)16-11-7-8-15-12(9-11)13(17)14-3/h2,7-10H,4,6H2,1,3H3,(H,14,17)(H,15,16)
InChIKeyIPUZJEHZYMFCIZ-UHFFFAOYSA-N
XLogP1.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(5-methylhexan-2-ylamino)pyridine-2-carboxamide
CID 63925495
2-[[[2-(methylcarbamoyl)-4-pyridinyl]amino]methyl]pentanoic acid
CID 65224219
N,N-diethyl-4-(pent-1-yn-3-ylamino)pyridine-2-carboxamide
CID 106231329
3-[[2-(methylcarbamoyl)-4-pyridinyl]amino]butanoic acid
CID 43517687
4-(1-methoxypropan-2-ylamino)-N-methylpyridine-2-carboxamide
CID 43395783
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-N-methylpyridine-2-carboxamide
CID 61245711
4-hydrazinyl-N-methylpyridine-2-carboxamide
CID 43517715
N-methyl-4-[2-(propylamino)ethylamino]pyridine-2-carboxamide
CID 62665007
4-(2,2-dimethylhydrazinyl)-N-methylpyridine-2-carboxamide
CID 83025450
N-ethyl-4-(1-hydroxybutan-2-ylamino)pyridine-2-carboxamide
CID 43517917
2-(aminomethyl)-N-hex-1-yn-3-ylpyridine-4-carboxamide
CID 106230667
N-ethyl-4-(hexan-2-ylamino)pyridine-2-carboxamide
CID 62200054

Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide (CID 114161466) is 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide is C#CC(CCC)Nc1ccnc(C(=O)NC)c1.
What is the InChIKey of 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide?
The InChIKey is IPUZJEHZYMFCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-6-10(5-2)16-11-7-8-15-12(9-11)13(17)14-3/h2,7-10H,4,6H2,1,3H3,(H,14,17)(H,15,16).
What are the key properties of 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide?
4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide has a molecular weight of 231.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-1-yn-3-ylamino)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 114161466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).