6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid

C18H28N2O5 — CID 108891543

IUPAC6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
SMILESCCOc1ccc(CCNC(=O)NCCCCCC(=O)O)cc1OC
InChIInChI=1S/C18H28N2O5/c1-3-25-15-9-8-14(13-16(15)24-2)10-12-20-18(23)19-11-6-4-5-7-17(21)22/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOHCPQXICCMGAHB-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.58
Rot. Bonds12

About 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid

6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid (PubChem CID 108891543) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
PubChem CID108891543
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
SMILESCCOc1ccc(CCNC(=O)NCCCCCC(=O)O)cc1OC
InChIInChI=1S/C18H28N2O5/c1-3-25-15-9-8-14(13-16(15)24-2)10-12-20-18(23)19-11-6-4-5-7-17(21)22/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOHCPQXICCMGAHB-UHFFFAOYSA-N
XLogP2.58
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891565
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
methyl 3-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108891767
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891611
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide
CID 108891394

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid (CID 108891543) is 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid is CCOc1ccc(CCNC(=O)NCCCCCC(=O)O)cc1OC.
What is the InChIKey of 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is OHCPQXICCMGAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-3-25-15-9-8-14(13-16(15)24-2)10-12-20-18(23)19-11-6-4-5-7-17(21)22/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid?
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.58, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 108891543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).