6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid

C16H24N2O5 — CID 108890677

IUPAC6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
SMILESCCOc1ccc(OCNC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C16H24N2O5/c1-2-22-13-7-9-14(10-8-13)23-12-18-16(21)17-11-5-3-4-6-15(19)20/h7-10H,2-6,11-12H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXLVXESXIRZYVEX-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.37
Rot. Bonds11

About 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid

6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid (PubChem CID 108890677) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
PubChem CID108890677
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
SMILESCCOc1ccc(OCNC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C16H24N2O5/c1-2-22-13-7-9-14(10-8-13)23-12-18-16(21)17-11-5-3-4-6-15(19)20/h7-10H,2-6,11-12H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXLVXESXIRZYVEX-UHFFFAOYSA-N
XLogP2.37
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea
CID 108890956
1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890702
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
1-butyl-3-(phenoxymethyl)urea
CID 108888779
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286
6-[(4-chloro-2-ethoxybenzoyl)amino]hexanoic acid
CID 120522449
6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid
CID 108865498
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid (CID 108890677) is 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid is CCOc1ccc(OCNC(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid?
The InChIKey is XLVXESXIRZYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-2-22-13-7-9-14(10-8-13)23-12-18-16(21)17-11-5-3-4-6-15(19)20/h7-10H,2-6,11-12H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid?
6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 108890677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).