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

C20H17Cl3N2O — CID 3092429

IUPAC3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide
SMILESCc1cccc(C(=O)NC(Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C20H17Cl3N2O/c1-13-6-4-9-15(12-13)18(26)25-19(20(21,22)23)24-17-11-5-8-14-7-2-3-10-16(14)17/h2-12,19,24H,1H3,(H,25,26)
InChIKeySDYVIRNDGBRDAU-UHFFFAOYSA-N
MW407.73 g/mol
LogP5.69
Rot. Bonds4

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

3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide (PubChem CID 3092429) has the molecular formula C20H17Cl3N2O and a molecular weight of 407.73 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide
PubChem CID3092429
Molecular FormulaC20H17Cl3N2O
Molecular Weight407.73 g/mol
Exact Mass406.04
IUPAC Name3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide
SMILESCc1cccc(C(=O)NC(Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C20H17Cl3N2O/c1-13-6-4-9-15(12-13)18(26)25-19(20(21,22)23)24-17-11-5-8-14-7-2-3-10-16(14)17/h2-12,19,24H,1H3,(H,25,26)
InChIKeySDYVIRNDGBRDAU-UHFFFAOYSA-N
XLogP5.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide (CID 3092429) is 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide is Cc1cccc(C(=O)NC(Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide?
The InChIKey is SDYVIRNDGBRDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N2O/c1-13-6-4-9-15(12-13)18(26)25-19(20(21,22)23)24-17-11-5-8-14-7-2-3-10-16(14)17/h2-12,19,24H,1H3,(H,25,26).
What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide?
3-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]benzamide has a molecular weight of 407.73 g/mol, XLogP of 5.69, 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-(naphthalen-1-ylamino)ethyl]benzamide is sourced from PubChem (CID 3092429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).