N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide

C12H22N2O2 — CID 115741775

IUPACN-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCC1=CCCOC1
InChIInChI=1S/C12H22N2O2/c1-10(2)12(15)14-6-5-13-8-11-4-3-7-16-9-11/h4,10,13H,3,5-9H2,1-2H3,(H,14,15)
InChIKeyNHNKWSFNGIPIAI-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.69
Rot. Bonds6

About N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide

N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide (PubChem CID 115741775) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide
PubChem CID115741775
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCC1=CCCOC1
InChIInChI=1S/C12H22N2O2/c1-10(2)12(15)14-6-5-13-8-11-4-3-7-16-9-11/h4,10,13H,3,5-9H2,1-2H3,(H,14,15)
InChIKeyNHNKWSFNGIPIAI-UHFFFAOYSA-N
XLogP0.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.69
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'}

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Related Compounds

2-[3,6-dihydro-2H-pyran-5-ylmethyl(2-methylpropyl)amino]acetamide
CID 132303611
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-methylpropanamide
CID 58548429
N-(3,6-dihydro-2H-pyran-4-ylmethyl)acetamide
CID 70641338
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2,2-dimethylpropanamide
CID 130973897
2-methyl-N-[(E)-5-(2-methylpropoxy)pent-3-enyl]propanamide
CID 153306559
2-methyl-N-[(E)-5-propoxypent-3-enyl]propanamide
CID 156566704
2-methyl-N-[5-(2-methylpropoxy)pent-3-enyl]propanamide
CID 160453773
2-methyl-N-[(3-methyl-2H-pyran-5-yl)methyl]propanamide
CID 166890278
N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide
CID 169228677
2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-propan-2-ylacetamide
CID 115674363
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-propan-2-ylpropanamide
CID 115674391
N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 115741773

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide (CID 115741775) is N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCC1=CCCOC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide?
The InChIKey is NHNKWSFNGIPIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(2)12(15)14-6-5-13-8-11-4-3-7-16-9-11/h4,10,13H,3,5-9H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide?
N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide has a molecular weight of 226.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-2-methylpropanamide is sourced from PubChem (CID 115741775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).