N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide

C21H35IN2O2 — CID 163824215

IUPACN-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide
SMILESCCCCCCCCOc1ccccc1CCC(=O)NCCCN(C)I
InChIInChI=1S/C21H35IN2O2/c1-3-4-5-6-7-10-18-26-20-13-9-8-12-19(20)14-15-21(25)23-16-11-17-24(2)22/h8-9,12-13H,3-7,10-11,14-18H2,1-2H3,(H,23,25)
InChIKeyNYAJGDDYYJNMMG-UHFFFAOYSA-N
MW474.43 g/mol
LogP5.15
Rot. Bonds15

About N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide

N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide (PubChem CID 163824215) has the molecular formula C21H35IN2O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide
PubChem CID163824215
Molecular FormulaC21H35IN2O2
Molecular Weight474.43 g/mol
Exact Mass474.17
IUPAC NameN-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide
SMILESCCCCCCCCOc1ccccc1CCC(=O)NCCCN(C)I
InChIInChI=1S/C21H35IN2O2/c1-3-4-5-6-7-10-18-26-20-13-9-8-12-19(20)14-15-21(25)23-16-11-17-24(2)22/h8-9,12-13H,3-7,10-11,14-18H2,1-2H3,(H,23,25)
InChIKeyNYAJGDDYYJNMMG-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
CID 18520271
3-(2-ethoxyphenyl)-N-pentylpropanamide
CID 78805290
[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
CID 18520292
N-(3-morpholin-4-ylpropyl)-3-(2-octadecoxyphenyl)propanamide;hydrochloride
CID 18520283
3-(2-ethoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 78805149
3-(2-chlorophenoxy)-N-decylpropanamide
CID 108789478
3-(2-aminophenoxy)-N-pentylpropanamide
CID 61090081
N-[2-(2-benzylphenoxy)ethyl]octadecanamide
CID 17384423
2-(2-pentoxyphenyl)ethanol
CID 91657515
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282

Frequently Asked Questions

What is the IUPAC name of N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide?
The IUPAC name of N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide (CID 163824215) is N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide.
What is the SMILES notation for N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide?
The canonical SMILES for N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide is CCCCCCCCOc1ccccc1CCC(=O)NCCCN(C)I.
What is the InChIKey of N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide?
The InChIKey is NYAJGDDYYJNMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35IN2O2/c1-3-4-5-6-7-10-18-26-20-13-9-8-12-19(20)14-15-21(25)23-16-11-17-24(2)22/h8-9,12-13H,3-7,10-11,14-18H2,1-2H3,(H,23,25).
What are the key properties of N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide?
N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide has a molecular weight of 474.43 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide is sourced from PubChem (CID 163824215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).