3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C21H29N2O2+ — CID 9125584

IUPAC3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H28N2O2/c1-16-6-7-17(2)20(14-16)25-13-5-12-23(4)15-18-8-10-19(11-9-18)21(24)22-3/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,24)/p+1
InChIKeyOTTVCMDBQDRUCX-UHFFFAOYSA-O
MW341.48 g/mol
LogP2.15
Rot. Bonds8

About 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9125584) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9125584
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H28N2O2/c1-16-6-7-17(2)20(14-16)25-13-5-12-23(4)15-18-8-10-19(11-9-18)21(24)22-3/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,24)/p+1
InChIKeyOTTVCMDBQDRUCX-UHFFFAOYSA-O
XLogP2.15
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N,4-dimethylbenzamide
CID 59678322
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
CID 9003026
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323255
(2-ethoxyphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124262
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
CID 47897550
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
methyl-(3-methylbut-2-enyl)-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124553

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9125584) is 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)CCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is OTTVCMDBQDRUCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-16-6-7-17(2)20(14-16)25-13-5-12-23(4)15-18-8-10-19(11-9-18)21(24)22-3/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,24)/p+1.
What are the key properties of 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 341.48 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)propyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9125584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).