3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide

C31H54ClNO2 — CID 18520271

IUPAC3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCc1ccccc1OCCCCCl
InChIInChI=1S/C31H54ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-33-31(34)25-24-29-22-17-18-23-30(29)35-28-21-19-26-32/h17-18,22-23H,2-16,19-21,24-28H2,1H3,(H,33,34)
InChIKeyAVMNGBIQORQZFK-UHFFFAOYSA-N
MW508.23 g/mol
LogP9.39
Rot. Bonds25

About 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide

3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide (PubChem CID 18520271) has the molecular formula C31H54ClNO2 and a molecular weight of 508.23 g/mol. Its IUPAC name is 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide.

Molecular Properties

Compound Name3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
PubChem CID18520271
Molecular FormulaC31H54ClNO2
Molecular Weight508.23 g/mol
Exact Mass507.38
IUPAC Name3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCc1ccccc1OCCCCCl
InChIInChI=1S/C31H54ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-33-31(34)25-24-29-22-17-18-23-30(29)35-28-21-19-26-32/h17-18,22-23H,2-16,19-21,24-28H2,1H3,(H,33,34)
InChIKeyAVMNGBIQORQZFK-UHFFFAOYSA-N
XLogP9.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.23
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-N-pentylpropanamide
CID 78805290
N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide
CID 163824215
N-(3-morpholin-4-ylpropyl)-3-(2-octadecoxyphenyl)propanamide;hydrochloride
CID 18520283
3-(2-chlorophenoxy)-N-decylpropanamide
CID 108789478
3-(2-ethoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 78805149
[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
CID 18520292
3-(2-aminophenoxy)-N-pentylpropanamide
CID 61090081
3-(2-fluorophenyl)-N-pentylpropanamide
CID 94133753
N-[2-(2-benzylphenoxy)ethyl]octadecanamide
CID 17384423
3-(3,4-dichlorophenyl)-N-[3-(2-propoxyphenyl)propyl]propanamide
CID 100596903
1-heptyl-2-octadecoxybenzene
CID 139667653
5-chloro-N-nonylpentanamide
CID 91692760

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide?
The IUPAC name of 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide (CID 18520271) is 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide.
What is the SMILES notation for 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide?
The canonical SMILES for 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)CCc1ccccc1OCCCCCl.
What is the InChIKey of 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide?
The InChIKey is AVMNGBIQORQZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-33-31(34)25-24-29-22-17-18-23-30(29)35-28-21-19-26-32/h17-18,22-23H,2-16,19-21,24-28H2,1H3,(H,33,34).
What are the key properties of 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide?
3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide has a molecular weight of 508.23 g/mol, XLogP of 9.39, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide is sourced from PubChem (CID 18520271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).