methyl 2-(7-aminoheptanoylamino)benzoate

C15H22N2O3 — CID 43579295

IUPACmethyl 2-(7-aminoheptanoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCCCCN
InChIInChI=1S/C15H22N2O3/c1-20-15(19)12-8-5-6-9-13(12)17-14(18)10-4-2-3-7-11-16/h5-6,8-9H,2-4,7,10-11,16H2,1H3,(H,17,18)
InChIKeyWFNXFCKEBBTQMX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.32
Rot. Bonds8

About methyl 2-(7-aminoheptanoylamino)benzoate

methyl 2-(7-aminoheptanoylamino)benzoate (PubChem CID 43579295) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-(7-aminoheptanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(7-aminoheptanoylamino)benzoate
PubChem CID43579295
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-(7-aminoheptanoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCCCCN
InChIInChI=1S/C15H22N2O3/c1-20-15(19)12-8-5-6-9-13(12)17-14(18)10-4-2-3-7-11-16/h5-6,8-9H,2-4,7,10-11,16H2,1H3,(H,17,18)
InChIKeyWFNXFCKEBBTQMX-UHFFFAOYSA-N
XLogP2.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(2-methoxyphenyl)heptanamide;hydrochloride
CID 119670519
7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694
methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
CID 110356101
4-amino-N-[2-(methoxymethyl)phenyl]butanamide
CID 43701002
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672
methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate
CID 17034971
7-amino-N-[2-(pyrrolidine-1-carbonyl)phenyl]heptanamide;hydrochloride
CID 119684692
6-amino-N-[2-(methanesulfonamido)phenyl]hexanamide
CID 43710875
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
7-amino-N-(2-propan-2-yloxyphenyl)heptanamide;hydrochloride
CID 119714847

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-aminoheptanoylamino)benzoate?
The IUPAC name of methyl 2-(7-aminoheptanoylamino)benzoate (CID 43579295) is methyl 2-(7-aminoheptanoylamino)benzoate.
What is the SMILES notation for methyl 2-(7-aminoheptanoylamino)benzoate?
The canonical SMILES for methyl 2-(7-aminoheptanoylamino)benzoate is COC(=O)c1ccccc1NC(=O)CCCCCCN.
What is the InChIKey of methyl 2-(7-aminoheptanoylamino)benzoate?
The InChIKey is WFNXFCKEBBTQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-15(19)12-8-5-6-9-13(12)17-14(18)10-4-2-3-7-11-16/h5-6,8-9H,2-4,7,10-11,16H2,1H3,(H,17,18).
What are the key properties of methyl 2-(7-aminoheptanoylamino)benzoate?
methyl 2-(7-aminoheptanoylamino)benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-aminoheptanoylamino)benzoate is sourced from PubChem (CID 43579295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).