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

C14H20Cl3N2O2+ — CID 7032634

IUPACbutyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
SMILESCCCC[NH2+][C@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-3-4-9-18-13(14(15,16)17)19-12(20)10-5-7-11(21-2)8-6-10/h5-8,13,18H,3-4,9H2,1-2H3,(H,19,20)/p+1/t13-/m1/s1
InChIKeyFMHLTENBZQGYLU-CYBMUJFWSA-O
MW354.69 g/mol
LogP2.48
Rot. Bonds7

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

butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium (PubChem CID 7032634) has the molecular formula C14H20Cl3N2O2+ and a molecular weight of 354.69 g/mol. Its IUPAC name is butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namebutyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
PubChem CID7032634
Molecular FormulaC14H20Cl3N2O2+
Molecular Weight354.69 g/mol
Exact Mass353.06
IUPAC Namebutyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
SMILESCCCC[NH2+][C@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-3-4-9-18-13(14(15,16)17)19-12(20)10-5-7-11(21-2)8-6-10/h5-8,13,18H,3-4,9H2,1-2H3,(H,19,20)/p+1/t13-/m1/s1
InChIKeyFMHLTENBZQGYLU-CYBMUJFWSA-O
XLogP2.48
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.69
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium with MolForge

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Related Compounds

3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
4-methoxy-N-[(1S)-1,2,2,2-tetrachloroethyl]benzamide
CID 51602914
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium
CID 7024968
butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 3096942
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
4-methoxy-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 7024523
3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 2129895
4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 4274925
N-(1-chlorobutan-2-yl)-4-methoxybenzamide
CID 114294761
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 2252645

Frequently Asked Questions

What is the IUPAC name of butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium?
The IUPAC name of butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium (CID 7032634) is butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium.
What is the SMILES notation for butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium?
The canonical SMILES for butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium is CCCC[NH2+][C@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium?
The InChIKey is FMHLTENBZQGYLU-CYBMUJFWSA-O. The full InChI is InChI=1S/C14H19Cl3N2O2/c1-3-4-9-18-13(14(15,16)17)19-12(20)10-5-7-11(21-2)8-6-10/h5-8,13,18H,3-4,9H2,1-2H3,(H,19,20)/p+1/t13-/m1/s1.
What are the key properties of butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium?
butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium has a molecular weight of 354.69 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7032634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).