methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate

C14H17N3O3 — CID 62954701

IUPACmethyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1ccc(C#CCN)cn1
InChIInChI=1S/C14H17N3O3/c1-3-17(10-13(18)20-2)14(19)12-7-6-11(9-16-12)5-4-8-15/h6-7,9H,3,8,10,15H2,1-2H3
InChIKeyBFFCGZRBLZZZJJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.03
Rot. Bonds4

About methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate

methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate (PubChem CID 62954701) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate
PubChem CID62954701
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1ccc(C#CCN)cn1
InChIInChI=1S/C14H17N3O3/c1-3-17(10-13(18)20-2)14(19)12-7-6-11(9-16-12)5-4-8-15/h6-7,9H,3,8,10,15H2,1-2H3
InChIKeyBFFCGZRBLZZZJJ-UHFFFAOYSA-N
XLogP0.03
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-N-propylpyridine-2-carboxamide
CID 62953349
N-(2-amino-2-oxoethyl)-N-ethyl-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 103103843
5-(3-aminoprop-1-ynyl)-N-cyclopentyl-N-ethylpyridine-2-carboxamide
CID 62953663
5-(3-aminoprop-1-ynyl)-N-ethylpyridine-2-carboxamide
CID 62958179
5-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-N-methylpyridine-2-carboxamide
CID 63699160
5-(3-aminoprop-1-ynyl)-N-methyl-N-(2-methylbutyl)pyridine-2-carboxamide
CID 62958692
methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
CID 63801626
methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
CID 63717102
N-ethyl-5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 62959880
5-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylpyridine-2-carboxamide
CID 63228590
5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide
CID 102700221
5-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)propyl]pyridine-2-carboxamide
CID 55152684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate?
The IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate (CID 62954701) is methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate.
What is the SMILES notation for methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate?
The canonical SMILES for methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate is CCN(CC(=O)OC)C(=O)c1ccc(C#CCN)cn1.
What is the InChIKey of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate?
The InChIKey is BFFCGZRBLZZZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-17(10-13(18)20-2)14(19)12-7-6-11(9-16-12)5-4-8-15/h6-7,9H,3,8,10,15H2,1-2H3.
What are the key properties of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate?
methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate has a molecular weight of 275.31 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate is sourced from PubChem (CID 62954701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).