heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate

C40H64N2O10 — CID 10604988

IUPACheptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate
SMILESCCCCCCCOC(=O)CN(CCN(CC(=O)OCCCCCCC)Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C40H64N2O10/c1-9-11-13-15-17-21-51-37(43)29-41(27-31-23-33(45-3)39(49-7)34(24-31)46-4)19-20-42(30-38(44)52-22-18-16-14-12-10-2)28-32-25-35(47-5)40(50-8)36(26-32)48-6/h23-26H,9-22,27-30H2,1-8H3
InChIKeyZRNYYYWLHLNSGX-UHFFFAOYSA-N
MW732.96 g/mol
LogP7.07
Rot. Bonds29

About heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate

heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate (PubChem CID 10604988) has the molecular formula C40H64N2O10 and a molecular weight of 732.96 g/mol. Its IUPAC name is heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate
PubChem CID10604988
Molecular FormulaC40H64N2O10
Molecular Weight732.96 g/mol
Exact Mass732.46
IUPAC Nameheptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate
SMILESCCCCCCCOC(=O)CN(CCN(CC(=O)OCCCCCCC)Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C40H64N2O10/c1-9-11-13-15-17-21-51-37(43)29-41(27-31-23-33(45-3)39(49-7)34(24-31)46-4)19-20-42(30-38(44)52-22-18-16-14-12-10-2)28-32-25-35(47-5)40(50-8)36(26-32)48-6/h23-26H,9-22,27-30H2,1-8H3
InChIKeyZRNYYYWLHLNSGX-UHFFFAOYSA-N
XLogP7.07
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate with MolForge

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Related Compounds

octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 3537775
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
2-[butyl-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]amino]acetamide
CID 82959006
5-(hexoxymethyl)-1,2,3-trimethoxybenzene
CID 54336542
9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
CID 171586143
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
2-methoxyethyl 2-[hexyl-[2-(2-methoxyethoxy)-2-oxoethyl]amino]acetate
CID 101491584
butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate
CID 153405800
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate?
The IUPAC name of heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate (CID 10604988) is heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate?
The canonical SMILES for heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate is CCCCCCCOC(=O)CN(CCN(CC(=O)OCCCCCCC)Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate?
The InChIKey is ZRNYYYWLHLNSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O10/c1-9-11-13-15-17-21-51-37(43)29-41(27-31-23-33(45-3)39(49-7)34(24-31)46-4)19-20-42(30-38(44)52-22-18-16-14-12-10-2)28-32-25-35(47-5)40(50-8)36(26-32)48-6/h23-26H,9-22,27-30H2,1-8H3.
What are the key properties of heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate?
heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate has a molecular weight of 732.96 g/mol, XLogP of 7.07, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-[(2-heptoxy-2-oxoethyl)-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 10604988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).