ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate

C29H42N2O4 — CID 145169105

IUPACethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCC.COC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C27H36N2O4.C2H6/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6;1-2/h7,9-12,17-18,20H,8,13-16H2,1-6H3;1-2H3
InChIKeyGHJQHFUPNDGXCO-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.89
Rot. Bonds12

About ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate

ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate (PubChem CID 145169105) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
PubChem CID145169105
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Nameethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCC.COC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C27H36N2O4.C2H6/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6;1-2/h7,9-12,17-18,20H,8,13-16H2,1-6H3;1-2H3
InChIKeyGHJQHFUPNDGXCO-UHFFFAOYSA-N
XLogP5.89
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
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-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate
CID 138630779
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate
CID 170099326
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
propan-2-yl 2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxybenzoate
CID 23381854

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
The IUPAC name of ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate (CID 145169105) is ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate.
What is the SMILES notation for ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
The canonical SMILES for ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate is CC.COC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1.
What is the InChIKey of ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
The InChIKey is GHJQHFUPNDGXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4.C2H6/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6;1-2/h7,9-12,17-18,20H,8,13-16H2,1-6H3;1-2H3.
What are the key properties of ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate has a molecular weight of 482.67 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate is sourced from PubChem (CID 145169105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).