methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate

C17H25N2O3+ — CID 8896036

IUPACmethyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C[NH+]2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-22-17(21)15-8-6-14(7-9-15)12-18-16(20)13-19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)/p+1
InChIKeyVEXAMTARXWSDTR-UHFFFAOYSA-O
MW305.40 g/mol
LogP0.55
Rot. Bonds5

About methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate

methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate (PubChem CID 8896036) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
PubChem CID8896036
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Namemethyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C[NH+]2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-22-17(21)15-8-6-14(7-9-15)12-18-16(20)13-19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)/p+1
InChIKeyVEXAMTARXWSDTR-UHFFFAOYSA-O
XLogP0.55
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2-morpholin-4-ium-4-ylacetyl)amino]methyl]benzoate
CID 8903924
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8544027
methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
CID 8712059
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)piperidin-1-ium-1-yl]acetamide
CID 7435772
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[[2-(2-fluorophenoxy)acetyl]amino]methyl]benzoate
CID 7815449

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate (CID 8896036) is methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C[NH+]2CCCCCC2)cc1.
What is the InChIKey of methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate?
The InChIKey is VEXAMTARXWSDTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-22-17(21)15-8-6-14(7-9-15)12-18-16(20)13-19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)/p+1.
What are the key properties of methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate has a molecular weight of 305.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 8896036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).