4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid

C20H27N3O4 — CID 138384911

IUPAC4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(Cc2ccccc2OCCCCn2ccnc2)C1
InChIInChI=1S/C20H27N3O4/c24-20(25)18-14-23(10-12-26-15-18)13-17-5-1-2-6-19(17)27-11-4-3-8-22-9-7-21-16-22/h1-2,5-7,9,16,18H,3-4,8,10-15H2,(H,24,25)
InChIKeyJYTBSSIYODUGQG-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.28
Rot. Bonds9

About 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid

4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 138384911) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID138384911
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(Cc2ccccc2OCCCCn2ccnc2)C1
InChIInChI=1S/C20H27N3O4/c24-20(25)18-14-23(10-12-26-15-18)13-17-5-1-2-6-19(17)27-11-4-3-8-22-9-7-21-16-22/h1-2,5-7,9,16,18H,3-4,8,10-15H2,(H,24,25)
InChIKeyJYTBSSIYODUGQG-UHFFFAOYSA-N
XLogP2.28
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid 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-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694277
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
CID 77080171
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
CID 2923042
(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 95539392
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493668
(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155508518
7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 156606110
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid
CID 138809934
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
N-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925978

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid (CID 138384911) is 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid is O=C(O)C1COCCN(Cc2ccccc2OCCCCn2ccnc2)C1.
What is the InChIKey of 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is JYTBSSIYODUGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-20(25)18-14-23(10-12-26-15-18)13-17-5-1-2-6-19(17)27-11-4-3-8-22-9-7-21-16-22/h1-2,5-7,9,16,18H,3-4,8,10-15H2,(H,24,25).
What are the key properties of 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138384911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).