butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate

C21H23Cl3N2O4 — CID 3096942

IUPACbutyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H23Cl3N2O4/c1-3-4-13-30-19(28)15-5-9-16(10-6-15)25-20(21(22,23)24)26-18(27)14-7-11-17(29-2)12-8-14/h5-12,20,25H,3-4,13H2,1-2H3,(H,26,27)
InChIKeySOHZJYQUKMKARG-UHFFFAOYSA-N
MW473.78 g/mol
LogP5.19
Rot. Bonds9

About butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate

butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate (PubChem CID 3096942) has the molecular formula C21H23Cl3N2O4 and a molecular weight of 473.78 g/mol. Its IUPAC name is butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
PubChem CID3096942
Molecular FormulaC21H23Cl3N2O4
Molecular Weight473.78 g/mol
Exact Mass472.07
IUPAC Namebutyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H23Cl3N2O4/c1-3-4-13-30-19(28)15-5-9-16(10-6-15)25-20(21(22,23)24)26-18(27)14-7-11-17(29-2)12-8-14/h5-12,20,25H,3-4,13H2,1-2H3,(H,26,27)
InChIKeySOHZJYQUKMKARG-UHFFFAOYSA-N
XLogP5.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate
CID 3103402
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 4560745
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
4-methoxy-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 7024523
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
icosyl 4-methoxybenzoate
CID 71438594
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
2-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381279
butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 3934820
butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
CID 7032634
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate?
The IUPAC name of butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate (CID 3096942) is butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate?
The InChIKey is SOHZJYQUKMKARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O4/c1-3-4-13-30-19(28)15-5-9-16(10-6-15)25-20(21(22,23)24)26-18(27)14-7-11-17(29-2)12-8-14/h5-12,20,25H,3-4,13H2,1-2H3,(H,26,27).
What are the key properties of butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate?
butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate has a molecular weight of 473.78 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate is sourced from PubChem (CID 3096942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).