1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone

C17H27N3O2 — CID 95825077

IUPAC1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone
SMILESCOCCNc1cccc(C[C@H]2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C17H27N3O2/c1-14(21)20-10-4-5-15(8-11-20)13-16-6-3-7-17(19-16)18-9-12-22-2/h3,6-7,15H,4-5,8-13H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyRFURNBIIESYEBG-HNNXBMFYSA-N
MW305.42 g/mol
LogP2.33
Rot. Bonds6

About 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone

1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone (PubChem CID 95825077) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone
PubChem CID95825077
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone
SMILESCOCCNc1cccc(C[C@H]2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C17H27N3O2/c1-14(21)20-10-4-5-15(8-11-20)13-16-6-3-7-17(19-16)18-9-12-22-2/h3,6-7,15H,4-5,8-13H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyRFURNBIIESYEBG-HNNXBMFYSA-N
XLogP2.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone
CID 95804470
1-[3-[[6-(cyclopentylamino)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 110090129
3-methoxy-1-[(3R)-3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 95823817
1-[4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95815297
1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone
CID 129387128
3-methoxy-1-[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]propan-1-one
CID 124973172
1-[4-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 79234151
tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 156741888
1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 110101867
tert-butyl 3-[2-[(6-methyl-2-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 133483087
2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethanol
CID 124973957
1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
CID 66510068

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone (CID 95825077) is 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone is COCCNc1cccc(C[C@H]2CCCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone?
The InChIKey is RFURNBIIESYEBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14(21)20-10-4-5-15(8-11-20)13-16-6-3-7-17(19-16)18-9-12-22-2/h3,6-7,15H,4-5,8-13H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone?
1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone has a molecular weight of 305.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 95825077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).