methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate

C20H29Cl3N2O3 — CID 4613773

IUPACmethyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
SMILESCCCCCCCCCC(=O)NC(Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H29Cl3N2O3/c1-3-4-5-6-7-8-9-10-17(26)25-19(20(21,22)23)24-16-13-11-15(12-14-16)18(27)28-2/h11-14,19,24H,3-10H2,1-2H3,(H,25,26)
InChIKeyCWIBVKVLHSKXFR-UHFFFAOYSA-N
MW451.82 g/mol
LogP5.84
Rot. Bonds12

About methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate

methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate (PubChem CID 4613773) has the molecular formula C20H29Cl3N2O3 and a molecular weight of 451.82 g/mol. Its IUPAC name is methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
PubChem CID4613773
Molecular FormulaC20H29Cl3N2O3
Molecular Weight451.82 g/mol
Exact Mass450.12
IUPAC Namemethyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
SMILESCCCCCCCCCC(=O)NC(Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H29Cl3N2O3/c1-3-4-5-6-7-8-9-10-17(26)25-19(20(21,22)23)24-16-13-11-15(12-14-16)18(27)28-2/h11-14,19,24H,3-10H2,1-2H3,(H,25,26)
InChIKeyCWIBVKVLHSKXFR-UHFFFAOYSA-N
XLogP5.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.82
LogP ≤ 55.84
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 methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 3096942
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate (CID 4613773) is methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate is CCCCCCCCCC(=O)NC(Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate?
The InChIKey is CWIBVKVLHSKXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl3N2O3/c1-3-4-5-6-7-8-9-10-17(26)25-19(20(21,22)23)24-16-13-11-15(12-14-16)18(27)28-2/h11-14,19,24H,3-10H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate?
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate has a molecular weight of 451.82 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 4613773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).