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

C24H23Cl3N2O3 — CID 3103402

IUPACbutyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C24H23Cl3N2O3/c1-2-3-15-32-22(31)17-11-13-18(14-12-17)28-23(24(25,26)27)29-21(30)20-10-6-8-16-7-4-5-9-19(16)20/h4-14,23,28H,2-3,15H2,1H3,(H,29,30)
InChIKeyOGJOANPWVUBARG-UHFFFAOYSA-N
MW493.82 g/mol
LogP6.33
Rot. Bonds8

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

butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate (PubChem CID 3103402) has the molecular formula C24H23Cl3N2O3 and a molecular weight of 493.82 g/mol. Its IUPAC name is butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate
PubChem CID3103402
Molecular FormulaC24H23Cl3N2O3
Molecular Weight493.82 g/mol
Exact Mass492.08
IUPAC Namebutyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C24H23Cl3N2O3/c1-2-3-15-32-22(31)17-11-13-18(14-12-17)28-23(24(25,26)27)29-21(30)20-10-6-8-16-7-4-5-9-19(16)20/h4-14,23,28H,2-3,15H2,1H3,(H,29,30)
InChIKeyOGJOANPWVUBARG-UHFFFAOYSA-N
XLogP6.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 3096942
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 3934820
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 4560745
butyl N-[2-(naphthalene-1-carbonylamino)ethyl]carbamate
CID 108573171
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate?
The IUPAC name of butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate (CID 3103402) is butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate?
The InChIKey is OGJOANPWVUBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N2O3/c1-2-3-15-32-22(31)17-11-13-18(14-12-17)28-23(24(25,26)27)29-21(30)20-10-6-8-16-7-4-5-9-19(16)20/h4-14,23,28H,2-3,15H2,1H3,(H,29,30).
What are the key properties of butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate?
butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate has a molecular weight of 493.82 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate is sourced from PubChem (CID 3103402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).