2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C17H24N2O2 — CID 138806824

IUPAC2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CC1)N1CCCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C17H24N2O2/c20-16-4-1-3-15(11-16)13-18-7-2-8-19(10-9-18)17(21)12-14-5-6-14/h1,3-4,11,14,20H,2,5-10,12-13H2
InChIKeyAHERRECVOFHTKQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.23
Rot. Bonds4

About 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 138806824) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID138806824
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CC1)N1CCCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C17H24N2O2/c20-16-4-1-3-15(11-16)13-18-7-2-8-19(10-9-18)17(21)12-14-5-6-14/h1,3-4,11,14,20H,2,5-10,12-13H2
InChIKeyAHERRECVOFHTKQ-UHFFFAOYSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-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

Related Compounds

3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
2-(1,4-dimethylpiperazin-2-yl)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 74230901
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
N-[(3-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 146122921
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900654
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172901337
formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide
CID 154906827
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119873868
1-cyclopropyl-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 75396630
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
2-cyclopropyl-1-(4-ethyl-1,4-diazepan-1-yl)ethanone
CID 91255593

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 138806824) is 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is O=C(CC1CC1)N1CCCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AHERRECVOFHTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c20-16-4-1-3-15(11-16)13-18-7-2-8-19(10-9-18)17(21)12-14-5-6-14/h1,3-4,11,14,20H,2,5-10,12-13H2.
What are the key properties of 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 288.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 138806824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).