5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate

C16H20N2O3 — CID 53468563

IUPAC5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate
SMILESC#CC(=O)OCCCCCNC(=O)c1ccccc1NC
InChIInChI=1S/C16H20N2O3/c1-3-15(19)21-12-8-4-7-11-18-16(20)13-9-5-6-10-14(13)17-2/h1,5-6,9-10,17H,4,7-8,11-12H2,2H3,(H,18,20)
InChIKeyBSOVGAXDXNHAGN-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.80
Rot. Bonds8

About 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate

5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate (PubChem CID 53468563) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate.

Molecular Properties

Compound Name5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate
PubChem CID53468563
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate
SMILESC#CC(=O)OCCCCCNC(=O)c1ccccc1NC
InChIInChI=1S/C16H20N2O3/c1-3-15(19)21-12-8-4-7-11-18-16(20)13-9-5-6-10-14(13)17-2/h1,5-6,9-10,17H,4,7-8,11-12H2,2H3,(H,18,20)
InChIKeyBSOVGAXDXNHAGN-UHFFFAOYSA-N
XLogP1.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate
CID 53468564
2-(methylamino)-N-(4-methylpentyl)benzamide
CID 61377674
2-(methylamino)-N-(2-propan-2-yloxyethyl)benzamide
CID 113450456
2-(ethylamino)-N-(4-methoxybutyl)benzamide
CID 55047330
2-(methylamino)-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 114175674
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61378454
N-[2-(azepan-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377294
N-(4-aminobutyl)-2-(ethylamino)benzamide
CID 55178434
N-[2-[ethyl(methyl)amino]ethyl]-2-(methylamino)benzamide
CID 62636522
3-(2-methoxyethoxy)propyl 2-(methylamino)benzoate
CID 103403616
2-chloro-N-undecylbenzamide
CID 3373978
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate?
The IUPAC name of 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate (CID 53468563) is 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate.
What is the SMILES notation for 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate?
The canonical SMILES for 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate is C#CC(=O)OCCCCCNC(=O)c1ccccc1NC.
What is the InChIKey of 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate?
The InChIKey is BSOVGAXDXNHAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-15(19)21-12-8-4-7-11-18-16(20)13-9-5-6-10-14(13)17-2/h1,5-6,9-10,17H,4,7-8,11-12H2,2H3,(H,18,20).
What are the key properties of 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate?
5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate has a molecular weight of 288.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate is sourced from PubChem (CID 53468563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).