1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate

C17H18N2O4 — CID 4578808

IUPAC1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate
SMILESCC(=O)Nc1ccc(OCCC[n+]2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-13(20)18-15-3-5-16(6-4-15)23-12-2-9-19-10-7-14(8-11-19)17(21)22/h3-8,10-11H,2,9,12H2,1H3,(H-,18,20,21,22)
InChIKeyYOQPCCPQWNIAEE-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.77
Rot. Bonds7

About 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate

1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate (PubChem CID 4578808) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate
PubChem CID4578808
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate
SMILESCC(=O)Nc1ccc(OCCC[n+]2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-13(20)18-15-3-5-16(6-4-15)23-12-2-9-19-10-7-14(8-11-19)17(21)22/h3-8,10-11H,2,9,12H2,1H3,(H-,18,20,21,22)
InChIKeyYOQPCCPQWNIAEE-UHFFFAOYSA-N
XLogP0.77
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623
N-[4-(2-(113C)ethoxyethoxy)phenyl]acetamide
CID 54301804
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
N-[4-[2-(ethylamino)ethoxy]phenyl]acetamide
CID 103074267
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate (CID 4578808) is 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate is CC(=O)Nc1ccc(OCCC[n+]2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate?
The InChIKey is YOQPCCPQWNIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-13(20)18-15-3-5-16(6-4-15)23-12-2-9-19-10-7-14(8-11-19)17(21)22/h3-8,10-11H,2,9,12H2,1H3,(H-,18,20,21,22).
What are the key properties of 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate?
1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 4578808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).