3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

C14H20Cl3N2O2+ — CID 2131106

IUPAC3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCOCCC[NH2+][C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-10-4-6-11(7-5-10)12(20)19-13(14(15,16)17)18-8-3-9-21-2/h4-7,13,18H,3,8-9H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1
InChIKeyVSMVFJDWBMQODT-ZDUSSCGKSA-O
MW354.69 g/mol
LogP2.02
Rot. Bonds7

About 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (PubChem CID 2131106) has the molecular formula C14H20Cl3N2O2+ and a molecular weight of 354.69 g/mol. Its IUPAC name is 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Name3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
PubChem CID2131106
Molecular FormulaC14H20Cl3N2O2+
Molecular Weight354.69 g/mol
Exact Mass353.06
IUPAC Name3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCOCCC[NH2+][C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-10-4-6-11(7-5-10)12(20)19-13(14(15,16)17)18-8-3-9-21-2/h4-7,13,18H,3,8-9H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1
InChIKeyVSMVFJDWBMQODT-ZDUSSCGKSA-O
XLogP2.02
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 ≤ 52.02
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-[(3-methylbenzoyl)amino]ethyl]azanium
CID 7024968
butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
CID 7032634
3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 2129895
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
4-methyl-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2872694
4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2131109
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (CID 2131106) is 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is COCCC[NH2+][C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is VSMVFJDWBMQODT-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H19Cl3N2O2/c1-10-4-6-11(7-5-10)12(20)19-13(14(15,16)17)18-8-3-9-21-2/h4-7,13,18H,3,8-9H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1.
What are the key properties of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 354.69 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 2131106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).