2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone

C16H24N2O2 — CID 136560407

IUPAC2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone
SMILESCCCOCC(=O)N1CCCC(c2ccncc2)CC1
InChIInChI=1S/C16H24N2O2/c1-2-12-20-13-16(19)18-10-3-4-14(7-11-18)15-5-8-17-9-6-15/h5-6,8-9,14H,2-4,7,10-13H2,1H3
InChIKeyLLWJSIMBNFPCHR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.60
Rot. Bonds5

About 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone

2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone (PubChem CID 136560407) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone
PubChem CID136560407
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone
SMILESCCCOCC(=O)N1CCCC(c2ccncc2)CC1
InChIInChI=1S/C16H24N2O2/c1-2-12-20-13-16(19)18-10-3-4-14(7-11-18)15-5-8-17-9-6-15/h5-6,8-9,14H,2-4,7,10-13H2,1H3
InChIKeyLLWJSIMBNFPCHR-UHFFFAOYSA-N
XLogP2.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pyridin-4-ylpiperidin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 91776309
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 113227408
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone
CID 95869237
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 124750043
1-[4-(ethylamino)piperidin-1-yl]-2-propoxyethanone
CID 107937213

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone?
The IUPAC name of 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone (CID 136560407) is 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone.
What is the SMILES notation for 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone?
The canonical SMILES for 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone is CCCOCC(=O)N1CCCC(c2ccncc2)CC1.
What is the InChIKey of 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone?
The InChIKey is LLWJSIMBNFPCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-12-20-13-16(19)18-10-3-4-14(7-11-18)15-5-8-17-9-6-15/h5-6,8-9,14H,2-4,7,10-13H2,1H3.
What are the key properties of 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone?
2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone is sourced from PubChem (CID 136560407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).