1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone

C18H27NO2 — CID 79540297

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCCCC2CC(C)O)c1
InChIInChI=1S/C18H27NO2/c1-14-7-6-8-16(11-14)13-18(21)19-10-5-3-4-9-17(19)12-15(2)20/h6-8,11,15,17,20H,3-5,9-10,12-13H2,1-2H3
InChIKeyBALRSNVOWKNXQI-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.08
Rot. Bonds4

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 79540297) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID79540297
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCCCC2CC(C)O)c1
InChIInChI=1S/C18H27NO2/c1-14-7-6-8-16(11-14)13-18(21)19-10-5-3-4-9-17(19)12-15(2)20/h6-8,11,15,17,20H,3-5,9-10,12-13H2,1-2H3
InChIKeyBALRSNVOWKNXQI-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone 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-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
CID 79540436
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 79549123
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 119105799
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylpropan-1-one
CID 79549260
1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 112748459
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
2-phenyl-1-[2-(3-phenylprop-2-enyl)piperidin-1-yl]ethanone
CID 54418313
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone (CID 79540297) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCCCCC2CC(C)O)c1.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is BALRSNVOWKNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-7-6-8-16(11-14)13-18(21)19-10-5-3-4-9-17(19)12-15(2)20/h6-8,11,15,17,20H,3-5,9-10,12-13H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 79540297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).