3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium

C14H20Cl3N2O2+ — CID 2129895

IUPAC3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
SMILESCOCCC[NH2+][C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-21-9-5-8-18-13(14(15,16)17)19-12(20)10-11-6-3-2-4-7-11/h2-4,6-7,13,18H,5,8-10H2,1H3,(H,19,20)/p+1/t13-/m1/s1
InChIKeyXLDPMXSKTYVVKY-CYBMUJFWSA-O
MW354.69 g/mol
LogP1.64
Rot. Bonds8

About 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium

3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium (PubChem CID 2129895) has the molecular formula C14H20Cl3N2O2+ and a molecular weight of 354.69 g/mol. Its IUPAC name is 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium.

Molecular Properties

Compound Name3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
PubChem CID2129895
Molecular FormulaC14H20Cl3N2O2+
Molecular Weight354.69 g/mol
Exact Mass353.06
IUPAC Name3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
SMILESCOCCC[NH2+][C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-21-9-5-8-18-13(14(15,16)17)19-12(20)10-11-6-3-2-4-7-11/h2-4,6-7,13,18H,5,8-10H2,1H3,(H,19,20)/p+1/t13-/m1/s1
InChIKeyXLDPMXSKTYVVKY-CYBMUJFWSA-O
XLogP1.64
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.69
LogP ≤ 51.64
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'}

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Related Compounds

3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7322574
butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
CID 7032634
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
CID 7024507
N-(4-chloro-1-methoxybutan-2-yl)-2-phenylacetamide
CID 106155031
benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium
CID 7037245
5-methoxy-2-[[2-(2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 81085334
5-methoxy-2-[(2-pyridin-4-ylacetyl)amino]pentanoic acid
CID 81076913
N-(1-methoxy-2-methylpropyl)-2-phenylacetamide
CID 58769252
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The IUPAC name of 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium (CID 2129895) is 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium.
What is the SMILES notation for 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The canonical SMILES for 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium is COCCC[NH2+][C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The InChIKey is XLDPMXSKTYVVKY-CYBMUJFWSA-O. The full InChI is InChI=1S/C14H19Cl3N2O2/c1-21-9-5-8-18-13(14(15,16)17)19-12(20)10-11-6-3-2-4-7-11/h2-4,6-7,13,18H,5,8-10H2,1H3,(H,19,20)/p+1/t13-/m1/s1.
What are the key properties of 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium has a molecular weight of 354.69 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium is sourced from PubChem (CID 2129895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).