propyl 4-(3-methylbut-2-enoylamino)benzoate

C15H19NO3 — CID 19177461

IUPACpropyl 4-(3-methylbut-2-enoylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-4-9-19-15(18)12-5-7-13(8-6-12)16-14(17)10-11(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17)
InChIKeyZMGFBMGMBPMMKK-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.16
Rot. Bonds5

About propyl 4-(3-methylbut-2-enoylamino)benzoate

propyl 4-(3-methylbut-2-enoylamino)benzoate (PubChem CID 19177461) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is propyl 4-(3-methylbut-2-enoylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(3-methylbut-2-enoylamino)benzoate
PubChem CID19177461
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namepropyl 4-(3-methylbut-2-enoylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-4-9-19-15(18)12-5-7-13(8-6-12)16-14(17)10-11(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17)
InChIKeyZMGFBMGMBPMMKK-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177465
propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43431226
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689
4-(3-methylbut-2-enoylamino)-N-propylbenzamide
CID 47312802
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
butyl 4-(decanoylamino)benzoate
CID 3404776
propyl 4-[2-(methylamino)propanoylamino]benzoate
CID 60718902
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-methylbut-2-enoylamino)benzoate?
The IUPAC name of propyl 4-(3-methylbut-2-enoylamino)benzoate (CID 19177461) is propyl 4-(3-methylbut-2-enoylamino)benzoate.
What is the SMILES notation for propyl 4-(3-methylbut-2-enoylamino)benzoate?
The canonical SMILES for propyl 4-(3-methylbut-2-enoylamino)benzoate is CCCOC(=O)c1ccc(NC(=O)C=C(C)C)cc1.
What is the InChIKey of propyl 4-(3-methylbut-2-enoylamino)benzoate?
The InChIKey is ZMGFBMGMBPMMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-9-19-15(18)12-5-7-13(8-6-12)16-14(17)10-11(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17).
What are the key properties of propyl 4-(3-methylbut-2-enoylamino)benzoate?
propyl 4-(3-methylbut-2-enoylamino)benzoate has a molecular weight of 261.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-methylbut-2-enoylamino)benzoate is sourced from PubChem (CID 19177461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).