prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate

C12H15N3O3 — CID 108570449

IUPACprop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate
SMILESC=CCOC(=O)NCCNC(=O)c1cccnc1
InChIInChI=1S/C12H15N3O3/c1-2-8-18-12(17)15-7-6-14-11(16)10-4-3-5-13-9-10/h2-5,9H,1,6-8H2,(H,14,16)(H,15,17)
InChIKeyIKBPTPHLOABBBB-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.72
Rot. Bonds6

About prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate

prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate (PubChem CID 108570449) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate
PubChem CID108570449
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameprop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate
SMILESC=CCOC(=O)NCCNC(=O)c1cccnc1
InChIInChI=1S/C12H15N3O3/c1-2-8-18-12(17)15-7-6-14-11(16)10-4-3-5-13-9-10/h2-5,9H,1,6-8H2,(H,14,16)(H,15,17)
InChIKeyIKBPTPHLOABBBB-UHFFFAOYSA-N
XLogP0.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[2-[(3-chlorobenzoyl)amino]ethyl]carbamate
CID 108571431
N-[2-[(4-aminobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 108924536
N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
N-[2-[[4-(4-carbamoylphenoxy)benzoyl]amino]ethyl]pyridine-3-carboxamide
CID 56545663
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083
N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 91045435
1-prop-2-enyl-3-(pyridine-3-carbonylamino)urea
CID 23300028
N-[2-[(2-methylbenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 2985921
N-[2-(hexadecanoylamino)ethyl]pyridine-3-carboxamide
CID 146558338

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate (CID 108570449) is prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate is C=CCOC(=O)NCCNC(=O)c1cccnc1.
What is the InChIKey of prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate?
The InChIKey is IKBPTPHLOABBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-8-18-12(17)15-7-6-14-11(16)10-4-3-5-13-9-10/h2-5,9H,1,6-8H2,(H,14,16)(H,15,17).
What are the key properties of prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate?
prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate has a molecular weight of 249.27 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate is sourced from PubChem (CID 108570449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).