ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate

C30H36N2O4 — CID 70686323

IUPACethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccncc3)cc2)C(C)C)c1
InChIInChI=1S/C30H36N2O4/c1-4-35-29(33)11-6-5-7-20-36-28-10-8-9-24(21-28)22-32(23(2)3)30(34)27-14-12-25(13-15-27)26-16-18-31-19-17-26/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3
InChIKeyAFOGBOHCZCHWPJ-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.30
Rot. Bonds13

About ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate

ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate (PubChem CID 70686323) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate
PubChem CID70686323
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nameethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccncc3)cc2)C(C)C)c1
InChIInChI=1S/C30H36N2O4/c1-4-35-29(33)11-6-5-7-20-36-28-10-8-9-24(21-28)22-32(23(2)3)30(34)27-14-12-25(13-15-27)26-16-18-31-19-17-26/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3
InChIKeyAFOGBOHCZCHWPJ-UHFFFAOYSA-N
XLogP6.30
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate 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

BI-9564
CID 117072549
Wwl70
CID 17759121
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate (CID 70686323) is ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccncc3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
The InChIKey is AFOGBOHCZCHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-4-35-29(33)11-6-5-7-20-36-28-10-8-9-24(21-28)22-32(23(2)3)30(34)27-14-12-25(13-15-27)26-16-18-31-19-17-26/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3.
What are the key properties of ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate has a molecular weight of 488.63 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70686323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).