3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid

C17H24N2O4 — CID 124755901

IUPAC3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
SMILESCN1CCCCC[C@@H]1C(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-19-10-4-2-3-8-15(19)16(20)18-9-11-23-14-7-5-6-13(12-14)17(21)22/h5-7,12,15H,2-4,8-11H2,1H3,(H,18,20)(H,21,22)/t15-/m1/s1
InChIKeyRJQYZLOUIDRRJK-OAHLLOKOSA-N
MW320.39 g/mol
LogP1.75
Rot. Bonds6

About 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid

3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 124755901) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
PubChem CID124755901
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
SMILESCN1CCCCC[C@@H]1C(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-19-10-4-2-3-8-15(19)16(20)18-9-11-23-14-7-5-6-13(12-14)17(21)22/h5-7,12,15H,2-4,8-11H2,1H3,(H,18,20)(H,21,22)/t15-/m1/s1
InChIKeyRJQYZLOUIDRRJK-OAHLLOKOSA-N
XLogP1.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]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

3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870
(2S)-1-methylsulfonyl-N-(2-phenoxyethyl)piperidine-2-carboxamide
CID 33249875
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
N-[2-(3-tert-butylphenoxy)ethyl]cyclohexanecarboxamide
CID 113100423
(2R)-N-[2-(3-fluorophenoxy)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 35097802
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
CID 42544553
1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
CID 45238800
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid (CID 124755901) is 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid is CN1CCCCC[C@@H]1C(=O)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid?
The InChIKey is RJQYZLOUIDRRJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-19-10-4-2-3-8-15(19)16(20)18-9-11-23-14-7-5-6-13(12-14)17(21)22/h5-7,12,15H,2-4,8-11H2,1H3,(H,18,20)(H,21,22)/t15-/m1/s1.
What are the key properties of 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid?
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 124755901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).