3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate

C14H16N2O3 — CID 53468564

IUPAC3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate
SMILESC#CC(=O)OCCCNC(=O)c1ccccc1NC
InChIInChI=1S/C14H16N2O3/c1-3-13(17)19-10-6-9-16-14(18)11-7-4-5-8-12(11)15-2/h1,4-5,7-8,15H,6,9-10H2,2H3,(H,16,18)
InChIKeyKWCYMAMCFSFRQM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.02
Rot. Bonds6

About 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate

3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate (PubChem CID 53468564) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate.

Molecular Properties

Compound Name3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate
PubChem CID53468564
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate
SMILESC#CC(=O)OCCCNC(=O)c1ccccc1NC
InChIInChI=1S/C14H16N2O3/c1-3-13(17)19-10-6-9-16-14(18)11-7-4-5-8-12(11)15-2/h1,4-5,7-8,15H,6,9-10H2,2H3,(H,16,18)
InChIKeyKWCYMAMCFSFRQM-UHFFFAOYSA-N
XLogP1.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.02
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

5-[[2-(methylamino)benzoyl]amino]pentyl prop-2-ynoate
CID 53468563
2-(methylamino)-N-(4-methylpentyl)benzamide
CID 61377674
2-(methylamino)-N-(2-propan-2-yloxyethyl)benzamide
CID 113450456
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61378454
2-(methylamino)-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 114175674
N,N'-bis[2-(3-methoxypropylcarbamoyl)phenyl]hexanediamide
CID 17148582
N-[2-(azepan-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377294
N-[2-[ethyl(methyl)amino]ethyl]-2-(methylamino)benzamide
CID 62636522
2-(ethylamino)-N-(4-methoxybutyl)benzamide
CID 55047330
3-(2-methoxyethoxy)propyl 2-(methylamino)benzoate
CID 103403616
2-benzoyl-N-(3-methoxypropyl)benzamide
CID 11841231
2-(benzenesulfonamido)-N-(3-methoxypropyl)benzamide
CID 2967457

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate?
The IUPAC name of 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate (CID 53468564) is 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate.
What is the SMILES notation for 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate?
The canonical SMILES for 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate is C#CC(=O)OCCCNC(=O)c1ccccc1NC.
What is the InChIKey of 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate?
The InChIKey is KWCYMAMCFSFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-13(17)19-10-6-9-16-14(18)11-7-4-5-8-12(11)15-2/h1,4-5,7-8,15H,6,9-10H2,2H3,(H,16,18).
What are the key properties of 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate?
3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate has a molecular weight of 260.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)benzoyl]amino]propyl prop-2-ynoate is sourced from PubChem (CID 53468564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).