butyl 4-(2-methylprop-2-enoylamino)benzoate

C15H19NO3 — CID 46708094

IUPACbutyl 4-(2-methylprop-2-enoylamino)benzoate
SMILESC=C(C)C(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C15H19NO3/c1-4-5-10-19-15(18)12-6-8-13(9-7-12)16-14(17)11(2)3/h6-9H,2,4-5,10H2,1,3H3,(H,16,17)
InChIKeyACYOXCHGUPFEPT-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.16
Rot. Bonds6

About butyl 4-(2-methylprop-2-enoylamino)benzoate

butyl 4-(2-methylprop-2-enoylamino)benzoate (PubChem CID 46708094) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is butyl 4-(2-methylprop-2-enoylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(2-methylprop-2-enoylamino)benzoate
PubChem CID46708094
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebutyl 4-(2-methylprop-2-enoylamino)benzoate
SMILESC=C(C)C(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C15H19NO3/c1-4-5-10-19-15(18)12-6-8-13(9-7-12)16-14(17)11(2)3/h6-9H,2,4-5,10H2,1,3H3,(H,16,17)
InChIKeyACYOXCHGUPFEPT-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(2-methoxyacetyl)amino]benzoate
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butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
pentyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177465
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-methylprop-2-enoylamino)benzoate?
The IUPAC name of butyl 4-(2-methylprop-2-enoylamino)benzoate (CID 46708094) is butyl 4-(2-methylprop-2-enoylamino)benzoate.
What is the SMILES notation for butyl 4-(2-methylprop-2-enoylamino)benzoate?
The canonical SMILES for butyl 4-(2-methylprop-2-enoylamino)benzoate is C=C(C)C(=O)Nc1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-(2-methylprop-2-enoylamino)benzoate?
The InChIKey is ACYOXCHGUPFEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-10-19-15(18)12-6-8-13(9-7-12)16-14(17)11(2)3/h6-9H,2,4-5,10H2,1,3H3,(H,16,17).
What are the key properties of butyl 4-(2-methylprop-2-enoylamino)benzoate?
butyl 4-(2-methylprop-2-enoylamino)benzoate has a molecular weight of 261.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-methylprop-2-enoylamino)benzoate is sourced from PubChem (CID 46708094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).