3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide

C16H21Cl3N2O — CID 4231231

IUPAC3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
SMILESCc1cccc(C(=O)NC(NC2CCCCC2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H21Cl3N2O/c1-11-6-5-7-12(10-11)14(22)21-15(16(17,18)19)20-13-8-3-2-4-9-13/h5-7,10,13,15,20H,2-4,8-9H2,1H3,(H,21,22)
InChIKeyJULRPVNIQGAHCW-UHFFFAOYSA-N
MW363.72 g/mol
LogP4.34
Rot. Bonds4

About 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide

3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide (PubChem CID 4231231) has the molecular formula C16H21Cl3N2O and a molecular weight of 363.72 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
PubChem CID4231231
Molecular FormulaC16H21Cl3N2O
Molecular Weight363.72 g/mol
Exact Mass362.07
IUPAC Name3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
SMILESCc1cccc(C(=O)NC(NC2CCCCC2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H21Cl3N2O/c1-11-6-5-7-12(10-11)14(22)21-15(16(17,18)19)20-13-8-3-2-4-9-13/h5-7,10,13,15,20H,2-4,8-9H2,1H3,(H,21,22)
InChIKeyJULRPVNIQGAHCW-UHFFFAOYSA-N
XLogP4.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-cyclooctyl-3-methylbenzamide
CID 966011
3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide
CID 92837364
3-methyl-N-[(1R)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide
CID 92837367
N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 27340129
N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 31725847
3-methyl-N-[(1R)-2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 7060501
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958081
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
(2S)-5-cyclohexyl-2-[(3-methylbenzoyl)amino]pentanoic acid
CID 58700147
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide (CID 4231231) is 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide is Cc1cccc(C(=O)NC(NC2CCCCC2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide?
The InChIKey is JULRPVNIQGAHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O/c1-11-6-5-7-12(10-11)14(22)21-15(16(17,18)19)20-13-8-3-2-4-9-13/h5-7,10,13,15,20H,2-4,8-9H2,1H3,(H,21,22).
What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide?
3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide has a molecular weight of 363.72 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide is sourced from PubChem (CID 4231231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).