(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C14H20N2O2 — CID 28775446

IUPAC(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C)CC2)c1O
InChIInChI=1S/C14H20N2O2/c1-11-5-3-6-12(13(11)17)14(18)16-8-4-7-15(2)9-10-16/h3,5-6,17H,4,7-10H2,1-2H3
InChIKeyHHAFLXGLIMIELQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.48
Rot. Bonds1

About (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 28775446) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID28775446
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C)CC2)c1O
InChIInChI=1S/C14H20N2O2/c1-11-5-3-6-12(13(11)17)14(18)16-8-4-7-15(2)9-10-16/h3,5-6,17H,4,7-10H2,1-2H3
InChIKeyHHAFLXGLIMIELQ-UHFFFAOYSA-N
XLogP1.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone 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

(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 43251398
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
(2-hydroxy-3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43824625
(2-hydroxy-3-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390697
[4-(azetidin-3-yl)piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 66203300
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545755

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 28775446) is (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1cccc(C(=O)N2CCCN(C)CC2)c1O.
What is the InChIKey of (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HHAFLXGLIMIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-5-3-6-12(13(11)17)14(18)16-8-4-7-15(2)9-10-16/h3,5-6,17H,4,7-10H2,1-2H3.
What are the key properties of (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 28775446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).