methyl 6-(azepane-1-carbonylamino)hexanoate

C14H26N2O3 — CID 113224252

IUPACmethyl 6-(azepane-1-carbonylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O3/c1-19-13(17)9-5-4-6-10-15-14(18)16-11-7-2-3-8-12-16/h2-12H2,1H3,(H,15,18)
InChIKeyDYNABJJFZTUEAB-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.31
Rot. Bonds6

About methyl 6-(azepane-1-carbonylamino)hexanoate

methyl 6-(azepane-1-carbonylamino)hexanoate (PubChem CID 113224252) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 6-(azepane-1-carbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(azepane-1-carbonylamino)hexanoate
PubChem CID113224252
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl 6-(azepane-1-carbonylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O3/c1-19-13(17)9-5-4-6-10-15-14(18)16-11-7-2-3-8-12-16/h2-12H2,1H3,(H,15,18)
InChIKeyDYNABJJFZTUEAB-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(7-methoxy-7-oxoheptyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122282
N-(6-hydroxyhexyl)piperidine-1-carboxamide
CID 103918692
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
methyl 6-(cyclohexanecarbonylamino)hexanoate
CID 43404565
N-(3-hydroxypropyl)piperidine-1-carboxamide
CID 112725647
methyl 6-[(1-acetylpiperidine-4-carbonyl)amino]hexanoate
CID 43404532
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl 6-(pyrrolidin-1-ylsulfonylamino)hexanoate
CID 43423056
methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040598
dimethyl dotriacontanedioate
CID 14325565
N-(2-acetamidoethyl)piperidine-1-carboxamide
CID 115575266
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl 6-(azepane-1-carbonylamino)hexanoate?
The IUPAC name of methyl 6-(azepane-1-carbonylamino)hexanoate (CID 113224252) is methyl 6-(azepane-1-carbonylamino)hexanoate.
What is the SMILES notation for methyl 6-(azepane-1-carbonylamino)hexanoate?
The canonical SMILES for methyl 6-(azepane-1-carbonylamino)hexanoate is COC(=O)CCCCCNC(=O)N1CCCCCC1.
What is the InChIKey of methyl 6-(azepane-1-carbonylamino)hexanoate?
The InChIKey is DYNABJJFZTUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-19-13(17)9-5-4-6-10-15-14(18)16-11-7-2-3-8-12-16/h2-12H2,1H3,(H,15,18).
What are the key properties of methyl 6-(azepane-1-carbonylamino)hexanoate?
methyl 6-(azepane-1-carbonylamino)hexanoate has a molecular weight of 270.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(azepane-1-carbonylamino)hexanoate is sourced from PubChem (CID 113224252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).