1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone

C18H28N2O3 — CID 97278011

IUPAC1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
SMILESCCCCOCC(=O)N1CCN(Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C18H28N2O3/c1-2-3-11-23-15-18(22)20-10-9-19(13-17(21)14-20)12-16-7-5-4-6-8-16/h4-8,17,21H,2-3,9-15H2,1H3/t17-/m0/s1
InChIKeyTWWURGPOMPMBLY-KRWDZBQOSA-N
MW320.43 g/mol
LogP1.51
Rot. Bonds7

About 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone

1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone (PubChem CID 97278011) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone.

Molecular Properties

Compound Name1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
PubChem CID97278011
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
SMILESCCCCOCC(=O)N1CCN(Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C18H28N2O3/c1-2-3-11-23-15-18(22)20-10-9-19(13-17(21)14-20)12-16-7-5-4-6-8-16/h4-8,17,21H,2-3,9-15H2,1H3/t17-/m0/s1
InChIKeyTWWURGPOMPMBLY-KRWDZBQOSA-N
XLogP1.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
CID 86285799
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-butoxyethanone
CID 72911900
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 97277591
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
CID 74246478
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone?
The IUPAC name of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone (CID 97278011) is 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone.
What is the SMILES notation for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone?
The canonical SMILES for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone is CCCCOCC(=O)N1CCN(Cc2ccccc2)C[C@H](O)C1.
What is the InChIKey of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone?
The InChIKey is TWWURGPOMPMBLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-2-3-11-23-15-18(22)20-10-9-19(13-17(21)14-20)12-16-7-5-4-6-8-16/h4-8,17,21H,2-3,9-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone?
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone has a molecular weight of 320.43 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone is sourced from PubChem (CID 97278011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).