methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate

C20H24N2O4 — CID 54816861

IUPACmethyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOc1ccc(NC(=O)CNc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H24N2O4/c1-3-4-13-26-18-11-9-17(10-12-18)22-19(23)14-21-16-7-5-15(6-8-16)20(24)25-2/h5-12,21H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyMDCZJILKGKDSMY-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.70
Rot. Bonds9

About methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate (PubChem CID 54816861) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
PubChem CID54816861
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOc1ccc(NC(=O)CNc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H24N2O4/c1-3-4-13-26-18-11-9-17(10-12-18)22-19(23)14-21-16-7-5-15(6-8-16)20(24)25-2/h5-12,21H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyMDCZJILKGKDSMY-UHFFFAOYSA-N
XLogP3.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
N-[4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835555
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
2-(4-butoxyanilino)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 54820258
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
N-(4-butoxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820404
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate (CID 54816861) is methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate is CCCCOc1ccc(NC(=O)CNc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is MDCZJILKGKDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-4-13-26-18-11-9-17(10-12-18)22-19(23)14-21-16-7-5-15(6-8-16)20(24)25-2/h5-12,21H,3-4,13-14H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 356.42 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 54816861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).