2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid

C13H18N2O3 — CID 62835723

IUPAC2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid
SMILESCCNCCC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-2-14-8-7-12(16)15-11-5-3-10(4-6-11)9-13(17)18/h3-6,14H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyBZQJHHRKZZMDMX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.25
Rot. Bonds7

About 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid

2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid (PubChem CID 62835723) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid
PubChem CID62835723
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid
SMILESCCNCCC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-2-14-8-7-12(16)15-11-5-3-10(4-6-11)9-13(17)18/h3-6,14H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyBZQJHHRKZZMDMX-UHFFFAOYSA-N
XLogP1.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(dimethylamino)methyl]phenyl]-3-(ethylamino)propanamide
CID 62833947
3-(ethylamino)-N-(4-fluorophenyl)propanamide
CID 62832288
2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
CID 45346474
methyl N-[4-[3-(ethylamino)propanoylamino]phenyl]carbamate
CID 62831983
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
N-[4-(dimethylamino)phenyl]-3-(ethylamino)propanamide
CID 62832499
4-[3-(ethylamino)propanoylamino]-N-(2-hydroxyethyl)benzamide
CID 62833618
2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
CID 62834522
4-[3-(ethylamino)propanoylamino]-N-propan-2-ylbenzamide
CID 62835672
3-(ethylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 62832181
3-(ethylamino)-N-[4-(triazol-2-yl)phenyl]propanamide
CID 62832692
3-(ethylamino)-N-naphthalen-2-ylpropanamide
CID 62833227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid (CID 62835723) is 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid is CCNCCC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid?
The InChIKey is BZQJHHRKZZMDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-14-8-7-12(16)15-11-5-3-10(4-6-11)9-13(17)18/h3-6,14H,2,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid?
2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 62835723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).