2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate

C12H14N4O3 — CID 83203212

IUPAC2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate
SMILESNCC#Cc1cnccc1C(=O)NCCOC(N)=O
InChIInChI=1S/C12H14N4O3/c13-4-1-2-9-8-15-5-3-10(9)11(17)16-6-7-19-12(14)18/h3,5,8H,4,6-7,13H2,(H2,14,18)(H,16,17)
InChIKeyOJDYLWONQONCPW-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.78
Rot. Bonds4

About 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate

2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate (PubChem CID 83203212) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate
PubChem CID83203212
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate
SMILESNCC#Cc1cnccc1C(=O)NCCOC(N)=O
InChIInChI=1S/C12H14N4O3/c13-4-1-2-9-8-15-5-3-10(9)11(17)16-6-7-19-12(14)18/h3,5,8H,4,6-7,13H2,(H2,14,18)(H,16,17)
InChIKeyOJDYLWONQONCPW-UHFFFAOYSA-N
XLogP-0.78
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate?
The IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate (CID 83203212) is 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate is NCC#Cc1cnccc1C(=O)NCCOC(N)=O.
What is the InChIKey of 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate?
The InChIKey is OJDYLWONQONCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-4-1-2-9-8-15-5-3-10(9)11(17)16-6-7-19-12(14)18/h3,5,8H,4,6-7,13H2,(H2,14,18)(H,16,17).
What are the key properties of 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate?
2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate has a molecular weight of 262.27 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate is sourced from PubChem (CID 83203212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).