4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid

C28H30N2O4 — CID 23642226

IUPAC4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCC(=O)c1ccc(Oc2ccc(CN3CCCN(Cc4ccc(C(=O)O)cc4)CC3)cc2)cc1
InChIInChI=1S/C28H30N2O4/c1-21(31)24-9-13-27(14-10-24)34-26-11-5-23(6-12-26)20-30-16-2-15-29(17-18-30)19-22-3-7-25(8-4-22)28(32)33/h3-14H,2,15-20H2,1H3,(H,32,33)
InChIKeyFUIDLEPUSHGUOJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.09
Rot. Bonds8

About 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid

4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid (PubChem CID 23642226) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
PubChem CID23642226
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCC(=O)c1ccc(Oc2ccc(CN3CCCN(Cc4ccc(C(=O)O)cc4)CC3)cc2)cc1
InChIInChI=1S/C28H30N2O4/c1-21(31)24-9-13-27(14-10-24)34-26-11-5-23(6-12-26)20-30-16-2-15-29(17-18-30)19-22-3-7-25(8-4-22)28(32)33/h3-14H,2,15-20H2,1H3,(H,32,33)
InChIKeyFUIDLEPUSHGUOJ-UHFFFAOYSA-N
XLogP5.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic 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

4-(4-acetylphenoxy)benzoic acid
CID 60723234
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56546017
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 67038254

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid (CID 23642226) is 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid is CC(=O)c1ccc(Oc2ccc(CN3CCCN(Cc4ccc(C(=O)O)cc4)CC3)cc2)cc1.
What is the InChIKey of 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is FUIDLEPUSHGUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-21(31)24-9-13-27(14-10-24)34-26-11-5-23(6-12-26)20-30-16-2-15-29(17-18-30)19-22-3-7-25(8-4-22)28(32)33/h3-14H,2,15-20H2,1H3,(H,32,33).
What are the key properties of 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid?
4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 23642226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).