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

C16H16Cl3N3O — CID 3104208

IUPAC2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3N3O/c1-11-5-2-3-7-13(11)14(23)22-15(16(17,18)19)21-10-12-6-4-8-20-9-12/h2-9,15,21H,10H2,1H3,(H,22,23)
InChIKeyOOQLYUIEUWGLRU-UHFFFAOYSA-N
MW372.68 g/mol
LogP3.61
Rot. Bonds5

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

2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide (PubChem CID 3104208) has the molecular formula C16H16Cl3N3O and a molecular weight of 372.68 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
PubChem CID3104208
Molecular FormulaC16H16Cl3N3O
Molecular Weight372.68 g/mol
Exact Mass371.04
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3N3O/c1-11-5-2-3-7-13(11)14(23)22-15(16(17,18)19)21-10-12-6-4-8-20-9-12/h2-9,15,21H,10H2,1H3,(H,22,23)
InChIKeyOOQLYUIEUWGLRU-UHFFFAOYSA-N
XLogP3.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.68
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 780039
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821626
2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821600
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 812854
3-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 110852100
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1099742
pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6971837
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide
CID 34255993

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide (CID 3104208) is 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide is Cc1ccccc1C(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
The InChIKey is OOQLYUIEUWGLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O/c1-11-5-2-3-7-13(11)14(23)22-15(16(17,18)19)21-10-12-6-4-8-20-9-12/h2-9,15,21H,10H2,1H3,(H,22,23).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide has a molecular weight of 372.68 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 3104208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).