1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one

C16H24N2O2 — CID 136539071

IUPAC1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
SMILESCOC1(C)CCCN(C(=O)CCc2cccnc2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(20-2)8-4-11-18(12-9-16)15(19)7-6-14-5-3-10-17-13-14/h3,5,10,13H,4,6-9,11-12H2,1-2H3
InChIKeyNQKAEYUBLXFURW-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.43
Rot. Bonds4

About 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one

1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one (PubChem CID 136539071) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
PubChem CID136539071
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
SMILESCOC1(C)CCCN(C(=O)CCc2cccnc2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(20-2)8-4-11-18(12-9-16)15(19)7-6-14-5-3-10-17-13-14/h3,5,10,13H,4,6-9,11-12H2,1-2H3
InChIKeyNQKAEYUBLXFURW-UHFFFAOYSA-N
XLogP2.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 70772789
2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
CID 164637503
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-[3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 136539354
1-[4-(5-chloro-1,3-thiazol-2-yl)-4-methylpiperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110114570
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one
CID 134073965
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one (CID 136539071) is 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one is COC1(C)CCCN(C(=O)CCc2cccnc2)CC1.
What is the InChIKey of 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one?
The InChIKey is NQKAEYUBLXFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(20-2)8-4-11-18(12-9-16)15(19)7-6-14-5-3-10-17-13-14/h3,5,10,13H,4,6-9,11-12H2,1-2H3.
What are the key properties of 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one?
1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 136539071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).