2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide

C23H33IN2O2 — CID 157279013

IUPAC2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
SMILESCC[N+](CC)(CCOc1cccc(C)c1)CCN(C)C(=O)c1ccccc1.[I-]
InChIInChI=1S/C23H33N2O2.HI/c1-5-25(6-2,17-18-27-22-14-10-11-20(3)19-22)16-15-24(4)23(26)21-12-8-7-9-13-21;/h7-14,19H,5-6,15-18H2,1-4H3;1H/q+1;/p-1
InChIKeyMMFPALJUGHWQEW-UHFFFAOYSA-M
MW496.43 g/mol
LogP1.01
Rot. Bonds10

About 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide

2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide (PubChem CID 157279013) has the molecular formula C23H33IN2O2 and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide.

Molecular Properties

Compound Name2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
PubChem CID157279013
Molecular FormulaC23H33IN2O2
Molecular Weight496.43 g/mol
Exact Mass496.16
IUPAC Name2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
SMILESCC[N+](CC)(CCOc1cccc(C)c1)CCN(C)C(=O)c1ccccc1.[I-]
InChIInChI=1S/C23H33N2O2.HI/c1-5-25(6-2,17-18-27-22-14-10-11-20(3)19-22)16-15-24(4)23(26)21-12-8-7-9-13-21;/h7-14,19H,5-6,15-18H2,1-4H3;1H/q+1;/p-1
InChIKeyMMFPALJUGHWQEW-UHFFFAOYSA-M
XLogP1.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 20828996
4-acetamido-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 27447007
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
N-[2-(3,4-dimethylphenoxy)ethyl]-N-methylbenzamide
CID 178089820
2-anilino-N-methyl-N-[3-(3-methylphenoxy)propyl]pyrimidine-5-carboxamide
CID 72868931
2-[2-ethoxy-4-[methyl-[2-(3-methylphenoxy)ethyl]carbamoyl]phenoxy]acetic acid
CID 119181815
propyl N-methyl-N-[2-(3-methylphenoxy)ethyl]carbamate
CID 112738751
cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 21333855
2-ethylsulfonyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 51241861
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
N-(2-aminoethyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 55149658
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
The IUPAC name of 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide (CID 157279013) is 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide.
What is the SMILES notation for 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
The canonical SMILES for 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide is CC[N+](CC)(CCOc1cccc(C)c1)CCN(C)C(=O)c1ccccc1.[I-].
What is the InChIKey of 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
The InChIKey is MMFPALJUGHWQEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N2O2.HI/c1-5-25(6-2,17-18-27-22-14-10-11-20(3)19-22)16-15-24(4)23(26)21-12-8-7-9-13-21;/h7-14,19H,5-6,15-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide has a molecular weight of 496.43 g/mol, XLogP of 1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide is sourced from PubChem (CID 157279013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).