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

C29H40N2O5 — CID 25131314

IUPAC2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCOCCOC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C29H40N2O5/c1-22(2)29(21-30,25-11-12-26(34-5)27(20-25)35-6)14-8-15-31(3)16-13-23-9-7-10-24(19-23)28(32)36-18-17-33-4/h7,9-12,19-20,22H,8,13-18H2,1-6H3
InChIKeyJJWFDCXRIVWNGF-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.88
Rot. Bonds15

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

2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate (PubChem CID 25131314) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
PubChem CID25131314
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCOCCOC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C29H40N2O5/c1-22(2)29(21-30,25-11-12-26(34-5)27(20-25)35-6)14-8-15-31(3)16-13-23-9-7-10-24(19-23)28(32)36-18-17-33-4/h7,9-12,19-20,22H,8,13-18H2,1-6H3
InChIKeyJJWFDCXRIVWNGF-UHFFFAOYSA-N
XLogP4.88
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(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
methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate
CID 138630779
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
[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-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
methyl 2-[3-[2-[[4-cyano-4-(4-formyl-3-methoxyphenyl)-5-methylhexyl]-methylamino]ethyl]phenyl]acetate
CID 170099326
propan-2-yl 2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxybenzoate
CID 23381854
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
CID 89223241

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
The IUPAC name of 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate (CID 25131314) is 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
The canonical SMILES for 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate is COCCOC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1.
What is the InChIKey of 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
The InChIKey is JJWFDCXRIVWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-22(2)29(21-30,25-11-12-26(34-5)27(20-25)35-6)14-8-15-31(3)16-13-23-9-7-10-24(19-23)28(32)36-18-17-33-4/h7,9-12,19-20,22H,8,13-18H2,1-6H3.
What are the key properties of 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate?
2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate has a molecular weight of 496.65 g/mol, XLogP of 4.88, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate is sourced from PubChem (CID 25131314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).