(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H18N2O3 — CID 107722294

IUPAC(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(O)ccc2O)CC1
InChIInChI=1S/C13H18N2O3/c1-14-5-2-6-15(8-7-14)13(18)11-9-10(16)3-4-12(11)17/h3-4,9,16-17H,2,5-8H2,1H3
InChIKeyBZAWWJPTLRZRFC-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.88
Rot. Bonds1

About (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 107722294) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID107722294
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(O)ccc2O)CC1
InChIInChI=1S/C13H18N2O3/c1-14-5-2-6-15(8-7-14)13(18)11-9-10(16)3-4-12(11)17/h3-4,9,16-17H,2,5-8H2,1H3
InChIKeyBZAWWJPTLRZRFC-UHFFFAOYSA-N
XLogP0.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxyphenyl)-(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-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 107722952
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
(2,5-dihydroxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 107721207
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107721752
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
(2,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314386
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 107722294) is (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BZAWWJPTLRZRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-5-2-6-15(8-7-14)13(18)11-9-10(16)3-4-12(11)17/h3-4,9,16-17H,2,5-8H2,1H3.
What are the key properties of (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 107722294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).