methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate

C27H36N2O3 — CID 138630779

IUPACmethyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCOCc1cccc(C(C#N)(CCCN(C)CCc2cccc(C(=O)OC)c2)C(C)C)c1
InChIInChI=1S/C27H36N2O3/c1-21(2)27(20-28,25-12-7-10-23(18-25)19-31-4)14-8-15-29(3)16-13-22-9-6-11-24(17-22)26(30)32-5/h6-7,9-12,17-18,21H,8,13-16,19H2,1-5H3
InChIKeyUZQWCDVHCDCABB-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.99
Rot. Bonds12

About methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate

methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate (PubChem CID 138630779) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate
PubChem CID138630779
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Namemethyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCOCc1cccc(C(C#N)(CCCN(C)CCc2cccc(C(=O)OC)c2)C(C)C)c1
InChIInChI=1S/C27H36N2O3/c1-21(2)27(20-28,25-12-7-10-23(18-25)19-31-4)14-8-15-29(3)16-13-22-9-6-11-24(17-22)26(30)32-5/h6-7,9-12,17-18,21H,8,13-16,19H2,1-5H3
InChIKeyUZQWCDVHCDCABB-UHFFFAOYSA-N
XLogP4.99
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]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
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
methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate
CID 59419923
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate
CID 156571035
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 70372144
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate (CID 138630779) is methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate is COCc1cccc(C(C#N)(CCCN(C)CCc2cccc(C(=O)OC)c2)C(C)C)c1.
What is the InChIKey of methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate?
The InChIKey is UZQWCDVHCDCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-21(2)27(20-28,25-12-7-10-23(18-25)19-31-4)14-8-15-29(3)16-13-22-9-6-11-24(17-22)26(30)32-5/h6-7,9-12,17-18,21H,8,13-16,19H2,1-5H3.
What are the key properties of methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate?
methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate has a molecular weight of 436.60 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate is sourced from PubChem (CID 138630779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).