4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid

C26H27N3O4 — CID 69398960

IUPAC4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
SMILESO=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)C1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H27N3O4/c30-25(27-22-11-13-24(14-12-22)33-23-5-2-1-3-6-23)18-29-16-4-15-28(19-29)17-20-7-9-21(10-8-20)26(31)32/h1-3,5-14H,4,15-19H2,(H,27,30)(H,31,32)
InChIKeyREQVSZMSWDJQMI-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.28
Rot. Bonds8

About 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid

4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid (PubChem CID 69398960) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
PubChem CID69398960
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
SMILESO=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)C1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H27N3O4/c30-25(27-22-11-13-24(14-12-22)33-23-5-2-1-3-6-23)18-29-16-4-15-28(19-29)17-20-7-9-21(10-8-20)26(31)32/h1-3,5-14H,4,15-19H2,(H,27,30)(H,31,32)
InChIKeyREQVSZMSWDJQMI-UHFFFAOYSA-N
XLogP4.28
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
CID 53350713
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 9223614
4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
CID 23642226
N-[4-(4-chlorophenoxy)phenyl]-2-piperidin-1-ylacetamide;oxalic acid
CID 71374350
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
CID 69400565
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646
4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 31694826
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid (CID 69398960) is 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid is O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)C1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid?
The InChIKey is REQVSZMSWDJQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-25(27-22-11-13-24(14-12-22)33-23-5-2-1-3-6-23)18-29-16-4-15-28(19-29)17-20-7-9-21(10-8-20)26(31)32/h1-3,5-14H,4,15-19H2,(H,27,30)(H,31,32).
What are the key properties of 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid?
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69398960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).