pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

C16H17Cl3N3O+ — CID 4751356

IUPACpyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)NC([NH2+]Cc2cccnc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H16Cl3N3O/c1-11-4-6-13(7-5-11)14(23)22-15(16(17,18)19)21-10-12-3-2-8-20-9-12/h2-9,15,21H,10H2,1H3,(H,22,23)/p+1
InChIKeyJWGOOTBOPKMPTK-UHFFFAOYSA-O
MW373.69 g/mol
LogP2.58
Rot. Bonds5

About pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (PubChem CID 4751356) has the molecular formula C16H17Cl3N3O+ and a molecular weight of 373.69 g/mol. Its IUPAC name is pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namepyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
PubChem CID4751356
Molecular FormulaC16H17Cl3N3O+
Molecular Weight373.69 g/mol
Exact Mass372.04
IUPAC Namepyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)NC([NH2+]Cc2cccnc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H16Cl3N3O/c1-11-4-6-13(7-5-11)14(23)22-15(16(17,18)19)21-10-12-3-2-8-20-9-12/h2-9,15,21H,10H2,1H3,(H,22,23)/p+1
InChIKeyJWGOOTBOPKMPTK-UHFFFAOYSA-O
XLogP2.58
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.69
LogP ≤ 52.58
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

pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6971837
benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4225844
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7308029
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide
CID 11292036
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (CID 4751356) is pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is Cc1ccc(C(=O)NC([NH2+]Cc2cccnc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is JWGOOTBOPKMPTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16Cl3N3O/c1-11-4-6-13(7-5-11)14(23)22-15(16(17,18)19)21-10-12-3-2-8-20-9-12/h2-9,15,21H,10H2,1H3,(H,22,23)/p+1.
What are the key properties of pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 373.69 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 4751356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).