butyl 4-[[(Z)-but-2-enoyl]amino]benzoate

C15H19NO3 — CID 97305674

IUPACbutyl 4-[[(Z)-but-2-enoyl]amino]benzoate
SMILESC/C=C\C(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C15H19NO3/c1-3-5-11-19-15(18)12-7-9-13(10-8-12)16-14(17)6-4-2/h4,6-10H,3,5,11H2,1-2H3,(H,16,17)/b6-4-
InChIKeyKDUSYXFDGSXIBH-XQRVVYSFSA-N
MW261.32 g/mol
LogP3.16
Rot. Bonds6

About butyl 4-[[(Z)-but-2-enoyl]amino]benzoate

butyl 4-[[(Z)-but-2-enoyl]amino]benzoate (PubChem CID 97305674) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is butyl 4-[[(Z)-but-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(Z)-but-2-enoyl]amino]benzoate
PubChem CID97305674
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebutyl 4-[[(Z)-but-2-enoyl]amino]benzoate
SMILESC/C=C\C(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C15H19NO3/c1-3-5-11-19-15(18)12-7-9-13(10-8-12)16-14(17)6-4-2/h4,6-10H,3,5,11H2,1-2H3,(H,16,17)/b6-4-
InChIKeyKDUSYXFDGSXIBH-XQRVVYSFSA-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

butyl 4-(but-2-enoylamino)benzoate
CID 73010674
butyl 4-(decanoylamino)benzoate
CID 3404776
pentyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177465
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19173123
butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 7927008
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(Z)-but-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(Z)-but-2-enoyl]amino]benzoate (CID 97305674) is butyl 4-[[(Z)-but-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(Z)-but-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(Z)-but-2-enoyl]amino]benzoate is C/C=C\C(=O)Nc1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-[[(Z)-but-2-enoyl]amino]benzoate?
The InChIKey is KDUSYXFDGSXIBH-XQRVVYSFSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-5-11-19-15(18)12-7-9-13(10-8-12)16-14(17)6-4-2/h4,6-10H,3,5,11H2,1-2H3,(H,16,17)/b6-4-.
What are the key properties of butyl 4-[[(Z)-but-2-enoyl]amino]benzoate?
butyl 4-[[(Z)-but-2-enoyl]amino]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-[[(Z)-but-2-enoyl]amino]benzoate is sourced from PubChem (CID 97305674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).