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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).