propyl 4-[[2-(methylamino)acetyl]amino]benzoate

C13H18N2O3 — CID 54821114

IUPACpropyl 4-[[2-(methylamino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNC)cc1
InChIInChI=1S/C13H18N2O3/c1-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14-2/h4-7,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeySJHNUPIJWNKOHA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.41
Rot. Bonds6

About propyl 4-[[2-(methylamino)acetyl]amino]benzoate

propyl 4-[[2-(methylamino)acetyl]amino]benzoate (PubChem CID 54821114) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is propyl 4-[[2-(methylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(methylamino)acetyl]amino]benzoate
PubChem CID54821114
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namepropyl 4-[[2-(methylamino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNC)cc1
InChIInChI=1S/C13H18N2O3/c1-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14-2/h4-7,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeySJHNUPIJWNKOHA-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium
CID 8588118
2-(methylamino)-N-(4-propoxyphenyl)acetamide
CID 54820943
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 54816569
propyl 4-[[2-(1-phenylethylamino)acetyl]amino]benzoate
CID 54814917
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
propyl 4-[(3-methoxy-3-methylbutanoyl)amino]benzoate
CID 103021711

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(methylamino)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(methylamino)acetyl]amino]benzoate (CID 54821114) is propyl 4-[[2-(methylamino)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(methylamino)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(methylamino)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CNC)cc1.
What is the InChIKey of propyl 4-[[2-(methylamino)acetyl]amino]benzoate?
The InChIKey is SJHNUPIJWNKOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14-2/h4-7,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of propyl 4-[[2-(methylamino)acetyl]amino]benzoate?
propyl 4-[[2-(methylamino)acetyl]amino]benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(methylamino)acetyl]amino]benzoate is sourced from PubChem (CID 54821114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).