ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate

C16H22N2O5 — CID 108943413

IUPACethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)NCCCOC
InChIInChI=1S/C16H22N2O5/c1-3-23-16(21)12-7-4-5-8-13(12)18-15(20)11-14(19)17-9-6-10-22-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyAPIPHBVPRLDCJQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.34
Rot. Bonds9

About ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108943413) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID108943413
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)NCCCOC
InChIInChI=1S/C16H22N2O5/c1-3-23-16(21)12-7-4-5-8-13(12)18-15(20)11-14(19)17-9-6-10-22-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyAPIPHBVPRLDCJQ-UHFFFAOYSA-N
XLogP1.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]benzoate
CID 108994192
ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108941345
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948749
N,N'-bis[2-(3-methoxypropylcarbamoyl)phenyl]hexanediamide
CID 17148582
ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108946830
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
ethyl 2-[3-[(2-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7958134
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate (CID 108943413) is ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC(=O)NCCCOC.
What is the InChIKey of ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is APIPHBVPRLDCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-23-16(21)12-7-4-5-8-13(12)18-15(20)11-14(19)17-9-6-10-22-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 322.36 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108943413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).