methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate

C27H36N2O6 — CID 141227681

IUPACmethyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate
SMILESCCOC(O)C(C#N)(CCCCNCCc1cccc(C(=O)OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H36N2O6/c1-5-35-26(31)27(19-28,22-11-12-23(32-2)24(18-22)33-3)14-6-7-15-29-16-13-20-9-8-10-21(17-20)25(30)34-4/h8-12,17-18,26,29,31H,5-7,13-16H2,1-4H3
InChIKeyFFAMLGCAIUAWHA-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.61
Rot. Bonds15

About methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate

methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate (PubChem CID 141227681) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate
PubChem CID141227681
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Namemethyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate
SMILESCCOC(O)C(C#N)(CCCCNCCc1cccc(C(=O)OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H36N2O6/c1-5-35-26(31)27(19-28,22-11-12-23(32-2)24(18-22)33-3)14-6-7-15-29-16-13-20-9-8-10-21(17-20)25(30)34-4/h8-12,17-18,26,29,31H,5-7,13-16H2,1-4H3
InChIKeyFFAMLGCAIUAWHA-UHFFFAOYSA-N
XLogP3.61
TPSA110.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 145169105
2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 25131314
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
CID 18426340
methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate
CID 146555764
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate
CID 59419923
2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
CID 19038594

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate (CID 141227681) is methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate is CCOC(O)C(C#N)(CCCCNCCc1cccc(C(=O)OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate?
The InChIKey is FFAMLGCAIUAWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-5-35-26(31)27(19-28,22-11-12-23(32-2)24(18-22)33-3)14-6-7-15-29-16-13-20-9-8-10-21(17-20)25(30)34-4/h8-12,17-18,26,29,31H,5-7,13-16H2,1-4H3.
What are the key properties of methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate?
methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate has a molecular weight of 484.59 g/mol, XLogP of 3.61, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate is sourced from PubChem (CID 141227681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).