propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate

C16H21NO3 — CID 43431226

IUPACpropyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate
SMILESCC/C=C(\C)C(=O)Nc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C16H21NO3/c1-4-6-12(3)15(18)17-14-9-7-13(8-10-14)16(19)20-11-5-2/h6-10H,4-5,11H2,1-3H3,(H,17,18)/b12-6+
InChIKeyAETSUEDJJFAMRC-WUXMJOGZSA-N
MW275.35 g/mol
LogP3.55
Rot. Bonds6

About propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate

propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate (PubChem CID 43431226) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate
PubChem CID43431226
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namepropyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate
SMILESCC/C=C(\C)C(=O)Nc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C16H21NO3/c1-4-6-12(3)15(18)17-14-9-7-13(8-10-14)16(19)20-11-5-2/h6-10H,4-5,11H2,1-3H3,(H,17,18)/b12-6+
InChIKeyAETSUEDJJFAMRC-WUXMJOGZSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.55
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

propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461
propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 6380758
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
2-methyl-N-(4-propan-2-ylphenyl)pent-2-enamide
CID 54298724
(E)-N-(4-butylphenyl)-2-methylpent-2-enamide
CID 142913201
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
(Z)-N-(4-anilinophenyl)-2-methylpent-2-enamide
CID 60587211
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
propyl 4-[[(2R)-2-aminopentanoyl]amino]benzoate
CID 103793905
propyl 4-[2-(methylamino)propanoylamino]benzoate
CID 60718902

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
The IUPAC name of propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate (CID 43431226) is propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate is CC/C=C(\C)C(=O)Nc1ccc(C(=O)OCCC)cc1.
What is the InChIKey of propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
The InChIKey is AETSUEDJJFAMRC-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-6-12(3)15(18)17-14-9-7-13(8-10-14)16(19)20-11-5-2/h6-10H,4-5,11H2,1-3H3,(H,17,18)/b12-6+.
What are the key properties of propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate has a molecular weight of 275.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate is sourced from PubChem (CID 43431226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).