3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid

C14H20N2O4 — CID 103263163

IUPAC3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
SMILESCCNC(=O)CCNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-2-16-13(17)6-7-15-8-9-20-12-5-3-4-11(10-12)14(18)19/h3-5,10,15H,2,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyNIKVNYPBBSOBHO-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.88
Rot. Bonds9

About 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid

3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid (PubChem CID 103263163) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
PubChem CID103263163
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
SMILESCCNC(=O)CCNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-2-16-13(17)6-7-15-8-9-20-12-5-3-4-11(10-12)14(18)19/h3-5,10,15H,2,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyNIKVNYPBBSOBHO-UHFFFAOYSA-N
XLogP0.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.88
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

3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
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CID 103231029
3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
CID 106294591
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
N-ethyl-2-(2-phenoxyethylamino)acetamide
CID 60674230
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
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3-[2-(2-ethylsulfanylpropanoylamino)ethoxy]benzoic acid
CID 118795726

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid (CID 103263163) is 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid is CCNC(=O)CCNCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid?
The InChIKey is NIKVNYPBBSOBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-16-13(17)6-7-15-8-9-20-12-5-3-4-11(10-12)14(18)19/h3-5,10,15H,2,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid?
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 103263163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).