3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide

C12H18N2O2 — CID 115741938

IUPAC3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCNCC1=CCCOC1
InChIInChI=1S/C12H18N2O2/c1-2-6-14-12(15)5-7-13-9-11-4-3-8-16-10-11/h1,4,13H,3,5-10H2,(H,14,15)
InChIKeyQUEYANORUDANTK-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.06
Rot. Bonds6

About 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide

3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide (PubChem CID 115741938) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide
PubChem CID115741938
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCNCC1=CCCOC1
InChIInChI=1S/C12H18N2O2/c1-2-6-14-12(15)5-7-13-9-11-4-3-8-16-10-11/h1,4,13H,3,5-10H2,(H,14,15)
InChIKeyQUEYANORUDANTK-UHFFFAOYSA-N
XLogP0.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-propan-2-ylpropanamide
CID 115674391
N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 115741775
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-propylpropanamide
CID 115741887
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,2,2-trimethylpropanamide
CID 115749006
2-cyano-N-(3,6-dihydro-2H-pyran-5-ylmethyl)acetamide
CID 130658625
3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide
CID 130735379
2-amino-N-(3,6-dihydro-2H-pyran-5-ylmethyl)acetamide
CID 130965284
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbut-2-enamide
CID 131140758
N-(3,6-dihydro-2H-pyran-5-ylmethyl)propanamide
CID 131176346
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,2-dimethylpropanamide
CID 131186217

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide (CID 115741938) is 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide is C#CCNC(=O)CCNCC1=CCCOC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide?
The InChIKey is QUEYANORUDANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-6-14-12(15)5-7-13-9-11-4-3-8-16-10-11/h1,4,13H,3,5-10H2,(H,14,15).
What are the key properties of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide?
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide has a molecular weight of 222.29 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 115741938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).