4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid

C23H28N2O4 — CID 156717340

IUPAC4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1(NCCc2ccccc2)CCOCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-17(19-7-9-20(10-8-19)21(26)27)25-22(28)23(12-15-29-16-13-23)24-14-11-18-5-3-2-4-6-18/h2-10,17,24H,11-16H2,1H3,(H,25,28)(H,26,27)
InChIKeyRIMDKZYCPXVCJQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.94
Rot. Bonds8

About 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 156717340) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID156717340
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1(NCCc2ccccc2)CCOCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-17(19-7-9-20(10-8-19)21(26)27)25-22(28)23(12-15-29-16-13-23)24-14-11-18-5-3-2-4-6-18/h2-10,17,24H,11-16H2,1H3,(H,25,28)(H,26,27)
InChIKeyRIMDKZYCPXVCJQ-UHFFFAOYSA-N
XLogP2.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364986
4-amino-N-[(1R)-1-phenylethyl]oxane-4-carboxamide
CID 113280798
4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
CID 166297213
4-hydroxy-N-[(1R)-1-(4-phenylphenyl)ethyl]oxane-4-carboxamide
CID 99579255
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
CID 163364975
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088
4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 174186478
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 30126571
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-phenyloxane-4-carboxamide
CID 100771023
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid (CID 156717340) is 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)C1(NCCc2ccccc2)CCOCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RIMDKZYCPXVCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17(19-7-9-20(10-8-19)21(26)27)25-22(28)23(12-15-29-16-13-23)24-14-11-18-5-3-2-4-6-18/h2-10,17,24H,11-16H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 156717340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).