ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate

C21H29N2O4+ — CID 21306340

IUPACethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)Cc1cccc(OCCCNc2cccc[n+]2O)c1
InChIInChI=1S/C21H28N2O4/c1-3-26-21(24)15-17(2)14-18-8-6-9-19(16-18)27-13-7-11-22-20-10-4-5-12-23(20)25/h4-6,8-10,12,16-17,25H,3,7,11,13-15H2,1-2H3/p+1
InChIKeyZKRPMFALZPHJLZ-UHFFFAOYSA-O
MW373.47 g/mol
LogP3.22
Rot. Bonds11

About ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate

ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate (PubChem CID 21306340) has the molecular formula C21H29N2O4+ and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate
PubChem CID21306340
Molecular FormulaC21H29N2O4+
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Nameethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)Cc1cccc(OCCCNc2cccc[n+]2O)c1
InChIInChI=1S/C21H28N2O4/c1-3-26-21(24)15-17(2)14-18-8-6-9-19(16-18)27-13-7-11-22-20-10-4-5-12-23(20)25/h4-6,8-10,12,16-17,25H,3,7,11,13-15H2,1-2H3/p+1
InChIKeyZKRPMFALZPHJLZ-UHFFFAOYSA-O
XLogP3.22
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

SB-267268
CID 9955461
SB-265123
CID 9952958
4-(4-(2-(Phenyl-2-pyridinylamino)ethoxy)phenyl)butyric acid
CID 25098573
4-[3-(2-N-pyridyl)amino]-1-propyloxyphenyl-3-(3-pyridyl)butyric acid
CID 44423872
N-[4-[4-[(2S)-2-amino-4-methylpentoxy]phenyl]-2-pyridinyl]acetamide
CID 168286154
3-Methyl-4-(4-(3-(pyridin-2-ylamino)propoxy)phenyl)butanoic acid
CID 9862253
2-[4-[3-(2-Pyridinylamino)propoxy]phenyl]cyclopropaneacetic acid
CID 9905414
3-Phenyl-4-(4-(3-(pyridin-2-ylamino)propoxy)phenyl)butanoic acid
CID 9908437
8-[3-(2-Pyridylamino)propoxy]-2-(2,2,2-trifluoroethyl)-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepine-4-acetic acid
CID 9911639
[3-Oxo-8-[3-(pyridin-2-ylamino)-propoxy]-2-(2,2,2-trifluoro-ethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl]-acetic acid
CID 11762165
(R)-10,11-Dihydro 3-[3-(pyridin-2-ylamino)-1-propyloxy]-5H-dibenzo[a,d]cycloheptene-10-acetic acid
CID 12071479
{2-Methyl-3-oxo-8-[3-(pyridin-2-ylamino)-propoxy]-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid
CID 15486068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate?
The IUPAC name of ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate (CID 21306340) is ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate is CCOC(=O)CC(C)Cc1cccc(OCCCNc2cccc[n+]2O)c1.
What is the InChIKey of ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate?
The InChIKey is ZKRPMFALZPHJLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O4/c1-3-26-21(24)15-17(2)14-18-8-6-9-19(16-18)27-13-7-11-22-20-10-4-5-12-23(20)25/h4-6,8-10,12,16-17,25H,3,7,11,13-15H2,1-2H3/p+1.
What are the key properties of ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate?
ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate has a molecular weight of 373.47 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate is sourced from PubChem (CID 21306340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).