4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid

C20H28N2O4 — CID 136550801

IUPAC4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCOCC(C2CCC2)C1
InChIInChI=1S/C20H28N2O4/c1-14(22-9-10-26-13-18(12-22)16-3-2-4-16)19(23)21-11-15-5-7-17(8-6-15)20(24)25/h5-8,14,16,18H,2-4,9-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyBYNBLBTXIXMZTB-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.14
Rot. Bonds6

About 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid

4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid (PubChem CID 136550801) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
PubChem CID136550801
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCOCC(C2CCC2)C1
InChIInChI=1S/C20H28N2O4/c1-14(22-9-10-26-13-18(12-22)16-3-2-4-16)19(23)21-11-15-5-7-17(8-6-15)20(24)25/h5-8,14,16,18H,2-4,9-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyBYNBLBTXIXMZTB-UHFFFAOYSA-N
XLogP2.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid
CID 138032675
4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid
CID 138028757
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 11931788
2-[3-(methylamino)piperidin-1-yl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 119919543
4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid
CID 138045796
(2S)-N-[(4-fluorophenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275580
(2S)-N-benzyl-2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propanamide
CID 26516182
methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate
CID 55486707
N-[(4-chlorophenyl)methyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543820
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
ethyl N-[1-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidin-3-yl]carbamate
CID 86993293

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid (CID 136550801) is 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid is CC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCOCC(C2CCC2)C1.
What is the InChIKey of 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid?
The InChIKey is BYNBLBTXIXMZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14(22-9-10-26-13-18(12-22)16-3-2-4-16)19(23)21-11-15-5-7-17(8-6-15)20(24)25/h5-8,14,16,18H,2-4,9-13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid?
4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 136550801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).