1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one

C14H26N2O2 — CID 114409626

IUPAC1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one
SMILESCOCC1=CCN(C(=O)CCCNC(C)C)CC1
InChIInChI=1S/C14H26N2O2/c1-12(2)15-8-4-5-14(17)16-9-6-13(7-10-16)11-18-3/h6,12,15H,4-5,7-11H2,1-3H3
InChIKeyCNHCACNAJJLUJD-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.57
Rot. Bonds7

About 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one (PubChem CID 114409626) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one
PubChem CID114409626
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one
SMILESCOCC1=CCN(C(=O)CCCNC(C)C)CC1
InChIInChI=1S/C14H26N2O2/c1-12(2)15-8-4-5-14(17)16-9-6-13(7-10-16)11-18-3/h6,12,15H,4-5,7-11H2,1-3H3
InChIKeyCNHCACNAJJLUJD-UHFFFAOYSA-N
XLogP1.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one (CID 114409626) is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one is COCC1=CCN(C(=O)CCCNC(C)C)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one?
The InChIKey is CNHCACNAJJLUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12(2)15-8-4-5-14(17)16-9-6-13(7-10-16)11-18-3/h6,12,15H,4-5,7-11H2,1-3H3.
What are the key properties of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one?
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one has a molecular weight of 254.37 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 114409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).