butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate

C19H29NO4 — CID 118671078

IUPACbutyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate
SMILESCCCCOC(=O)CNCc1ccc(CC(=O)OCCCC)cc1
InChIInChI=1S/C19H29NO4/c1-3-5-11-23-18(21)13-16-7-9-17(10-8-16)14-20-15-19(22)24-12-6-4-2/h7-10,20H,3-6,11-15H2,1-2H3
InChIKeyXRHGJPBEYAOAGI-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.01
Rot. Bonds12

About butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate

butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate (PubChem CID 118671078) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate
PubChem CID118671078
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namebutyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate
SMILESCCCCOC(=O)CNCc1ccc(CC(=O)OCCCC)cc1
InChIInChI=1S/C19H29NO4/c1-3-5-11-23-18(21)13-16-7-9-17(10-8-16)14-20-15-19(22)24-12-6-4-2/h7-10,20H,3-6,11-15H2,1-2H3
InChIKeyXRHGJPBEYAOAGI-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate?
The IUPAC name of butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate (CID 118671078) is butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate.
What is the SMILES notation for butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate?
The canonical SMILES for butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate is CCCCOC(=O)CNCc1ccc(CC(=O)OCCCC)cc1.
What is the InChIKey of butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate?
The InChIKey is XRHGJPBEYAOAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-3-5-11-23-18(21)13-16-7-9-17(10-8-16)14-20-15-19(22)24-12-6-4-2/h7-10,20H,3-6,11-15H2,1-2H3.
What are the key properties of butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate?
butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate has a molecular weight of 335.44 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 118671078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).