2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid

C27H37NO7 — CID 89223228

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid
SMILESC=C(OC)C(CCCN(C)CCc1ccc(OC)c(OC)c1)(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H37NO7/c1-19(31-3)27(26(29)30,21-10-12-23(33-5)25(18-21)35-7)14-8-15-28(2)16-13-20-9-11-22(32-4)24(17-20)34-6/h9-12,17-18H,1,8,13-16H2,2-7H3,(H,29,30)
InChIKeyHXNWENFIFGMJMV-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.16
Rot. Bonds15

About 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid (PubChem CID 89223228) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid
PubChem CID89223228
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid
SMILESC=C(OC)C(CCCN(C)CCc1ccc(OC)c(OC)c1)(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H37NO7/c1-19(31-3)27(26(29)30,21-10-12-23(33-5)25(18-21)35-7)14-8-15-28(2)16-13-20-9-11-22(32-4)24(17-20)34-6/h9-12,17-18H,1,8,13-16H2,2-7H3,(H,29,30)
InChIKeyHXNWENFIFGMJMV-UHFFFAOYSA-N
XLogP4.16
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322
4-(3,4-dimethoxyphenyl)-5-methoxy-N-[2-[4-(1-methoxyethenyl)phenyl]ethyl]-N-methyl-4-propan-2-ylhex-5-en-1-amine
CID 89223226
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile
CID 22889032
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(4-hydroxyphenyl)-2-propan-2-ylpentanamide
CID 146227913
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535676
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile;hydrochloride
CID 46783238
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid (CID 89223228) is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid is C=C(OC)C(CCCN(C)CCc1ccc(OC)c(OC)c1)(C(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid?
The InChIKey is HXNWENFIFGMJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO7/c1-19(31-3)27(26(29)30,21-10-12-23(33-5)25(18-21)35-7)14-8-15-28(2)16-13-20-9-11-22(32-4)24(17-20)34-6/h9-12,17-18H,1,8,13-16H2,2-7H3,(H,29,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid?
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid has a molecular weight of 487.59 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid is sourced from PubChem (CID 89223228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).