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

C14H20Cl3N2O2+ — CID 7024968

IUPAC3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium
SMILESCOCCC[NH2+][C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-10-5-3-6-11(9-10)12(20)19-13(14(15,16)17)18-7-4-8-21-2/h3,5-6,9,13,18H,4,7-8H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1
InChIKeyPBMCHFGBOCIDEQ-ZDUSSCGKSA-O
MW354.69 g/mol
LogP2.02
Rot. Bonds7

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

3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium (PubChem CID 7024968) 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-[(3-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Name3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium
PubChem CID7024968
Molecular FormulaC14H20Cl3N2O2+
Molecular Weight354.69 g/mol
Exact Mass353.06
IUPAC Name3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium
SMILESCOCCC[NH2+][C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-10-5-3-6-11(9-10)12(20)19-13(14(15,16)17)18-7-4-8-21-2/h3,5-6,9,13,18H,4,7-8H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1
InChIKeyPBMCHFGBOCIDEQ-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-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 2129895
butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
CID 7032634
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 31725847
N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 1345577
3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
CID 64603087
N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
CID 114305541
[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate
CID 531437
2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
CID 64637916
N-[2-(3-methoxypropylamino)-2-oxo-1-piperidin-4-ylethyl]-3-methylbenzamide
CID 24714549

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium (CID 7024968) is 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium is COCCC[NH2+][C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is PBMCHFGBOCIDEQ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H19Cl3N2O2/c1-10-5-3-6-11(9-10)12(20)19-13(14(15,16)17)18-7-4-8-21-2/h3,5-6,9,13,18H,4,7-8H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1.
What are the key properties of 3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]azanium?
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(3-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-[(3-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7024968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).