4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide

C14H19Cl3N2O2 — CID 2131109

IUPAC4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
SMILESCOCCCN[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)/t13-/m1/s1
InChIKeyVSMVFJDWBMQODT-CYBMUJFWSA-N
MW353.68 g/mol
LogP3.05
Rot. Bonds7

About 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide

4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide (PubChem CID 2131109) has the molecular formula C14H19Cl3N2O2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
PubChem CID2131109
Molecular FormulaC14H19Cl3N2O2
Molecular Weight353.68 g/mol
Exact Mass352.05
IUPAC Name4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
SMILESCOCCCN[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)/t13-/m1/s1
InChIKeyVSMVFJDWBMQODT-CYBMUJFWSA-N
XLogP3.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-methyl-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2872694
4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 3103413
4-methoxy-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 7024523
N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide
CID 31725764
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 31725847
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide
CID 1099721
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
4-methyl-N-[(1R)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
CID 30467509
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide (CID 2131109) is 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide is COCCCN[C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
The InChIKey is VSMVFJDWBMQODT-CYBMUJFWSA-N. 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)/t13-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide has a molecular weight of 353.68 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide is sourced from PubChem (CID 2131109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).