4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide

C12H22N2O2 — CID 115741926

IUPAC4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNCC1=CCCOC1
InChIInChI=1S/C12H22N2O2/c1-14(2)12(15)6-3-7-13-9-11-5-4-8-16-10-11/h5,13H,3-4,6-10H2,1-2H3
InChIKeyXLMQZNHZKQRRIV-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.79
Rot. Bonds6

About 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide

4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide (PubChem CID 115741926) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide
PubChem CID115741926
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNCC1=CCCOC1
InChIInChI=1S/C12H22N2O2/c1-14(2)12(15)6-3-7-13-9-11-5-4-8-16-10-11/h5,13H,3-4,6-10H2,1-2H3
InChIKeyXLMQZNHZKQRRIV-UHFFFAOYSA-N
XLogP0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
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

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
N-butyl-2-(3,6-dihydro-2H-pyran-5-yl)acetamide
CID 10954508
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 114409626
4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one
CID 114409637
4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 114409681
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one
CID 114409707
3-(ethylamino)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114409776
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(methylamino)propan-1-one
CID 114409816
4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114409848
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N-propan-2-ylpropanamide
CID 115674391

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide?
The IUPAC name of 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide (CID 115741926) is 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide?
The canonical SMILES for 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide is CN(C)C(=O)CCCNCC1=CCCOC1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide?
The InChIKey is XLMQZNHZKQRRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-14(2)12(15)6-3-7-13-9-11-5-4-8-16-10-11/h5,13H,3-4,6-10H2,1-2H3.
What are the key properties of 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide?
4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide has a molecular weight of 226.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,N-dimethylbutanamide is sourced from PubChem (CID 115741926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).