ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate

C29H34N2O5 — CID 18625705

IUPACethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(Oc3ccccc3)nc2)cc1)C(=O)OCC
InChIInChI=1S/C29H34N2O5/c1-3-5-9-23(29(33)34-4-2)20-22-12-15-25(16-13-22)35-19-18-30-28(32)24-14-17-27(31-21-24)36-26-10-7-6-8-11-26/h6-8,10-17,21,23H,3-5,9,18-20H2,1-2H3,(H,30,32)
InChIKeySQLVHTPABHDUJT-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.59
Rot. Bonds14

About ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate

ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate (PubChem CID 18625705) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate
PubChem CID18625705
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Nameethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(Oc3ccccc3)nc2)cc1)C(=O)OCC
InChIInChI=1S/C29H34N2O5/c1-3-5-9-23(29(33)34-4-2)20-22-12-15-25(16-13-22)35-19-18-30-28(32)24-14-17-27(31-21-24)36-26-10-7-6-8-11-26/h6-8,10-17,21,23H,3-5,9,18-20H2,1-2H3,(H,30,32)
InChIKeySQLVHTPABHDUJT-UHFFFAOYSA-N
XLogP5.59
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
CID 18625857
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702
N-[[4-(butylcarbamoyl)phenyl]methyl]-6-phenoxypyridine-3-carboxamide
CID 78901073
N-(2-methoxyethyl)-6-phenoxypyridine-3-carboxamide
CID 87000425
ethyl 4-[(6-phenoxypyridine-3-carbonyl)amino]butanoate
CID 87002133
sodium;hydride;2-[[4-[2-(quinoline-3-carbonylamino)ethoxy]phenyl]methyl]hexanoic acid
CID 173223137
N-[3-(2-methoxyethoxy)propyl]-6-phenoxypyridine-3-carboxamide
CID 87002549
2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
CID 18625740
ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
CID 18626003
2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
CID 18625995
N-(3-butoxypropyl)-6-ethoxypyridine-3-carboxamide
CID 87002141
N-(2-hydroxypropyl)-6-phenoxypyridine-3-carboxamide
CID 78888027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate?
The IUPAC name of ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate (CID 18625705) is ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate.
What is the SMILES notation for ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate?
The canonical SMILES for ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate is CCCCC(Cc1ccc(OCCNC(=O)c2ccc(Oc3ccccc3)nc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate?
The InChIKey is SQLVHTPABHDUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-3-5-9-23(29(33)34-4-2)20-22-12-15-25(16-13-22)35-19-18-30-28(32)24-14-17-27(31-21-24)36-26-10-7-6-8-11-26/h6-8,10-17,21,23H,3-5,9,18-20H2,1-2H3,(H,30,32).
What are the key properties of ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate?
ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate has a molecular weight of 490.60 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate is sourced from PubChem (CID 18625705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).