propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate

C22H26N2O4 — CID 54812800

IUPACpropyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate
SMILESC=C(C)COc1cccc(NC(=O)CNc2ccc(C(=O)OCCC)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-4-12-27-22(26)17-8-10-18(11-9-17)23-14-21(25)24-19-6-5-7-20(13-19)28-15-16(2)3/h5-11,13,23H,2,4,12,14-15H2,1,3H3,(H,24,25)
InChIKeyALFUNSDGZLHIGW-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.26
Rot. Bonds10

About propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate

propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 54812800) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate
PubChem CID54812800
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namepropyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate
SMILESC=C(C)COc1cccc(NC(=O)CNc2ccc(C(=O)OCCC)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-4-12-27-22(26)17-8-10-18(11-9-17)23-14-21(25)24-19-6-5-7-20(13-19)28-15-16(2)3/h5-11,13,23H,2,4,12,14-15H2,1,3H3,(H,24,25)
InChIKeyALFUNSDGZLHIGW-UHFFFAOYSA-N
XLogP4.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]benzoate
CID 54812726
2-[4-(2-methylprop-2-enoxy)anilino]-N-(3-propoxyphenyl)acetamide
CID 54824311
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(3-propoxyanilino)acetamide
CID 54824758
2-[4-(2-methylprop-2-enoxy)anilino]-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54824411
2-(4-chloroanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54810204
2-(3-ethoxyanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54826557
N-(4-butoxyphenyl)-2-[3-(2-methylprop-2-enoxy)anilino]acetamide
CID 54825836
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 54822286
propyl 4-[[2-(3-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54827051
N-(3-methoxyphenyl)-2-[4-(2-methylprop-2-enoxy)anilino]acetamide
CID 54824578
N-(3-methoxyphenyl)-2-[3-(2-methylprop-2-enoxy)anilino]acetamide
CID 54825899
N-methyl-4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N-phenylbenzamide
CID 54838448

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate (CID 54812800) is propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate is C=C(C)COc1cccc(NC(=O)CNc2ccc(C(=O)OCCC)cc2)c1.
What is the InChIKey of propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is ALFUNSDGZLHIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-12-27-22(26)17-8-10-18(11-9-17)23-14-21(25)24-19-6-5-7-20(13-19)28-15-16(2)3/h5-11,13,23H,2,4,12,14-15H2,1,3H3,(H,24,25).
What are the key properties of propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate?
propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 54812800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).