4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide

C21H45N5O6 — CID 123214006

IUPAC4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide
SMILESCNCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCN
InChIInChI=1S/C21H45N5O6/c1-21(23,5-3-19(27)25-9-13-31-16-15-29-11-7-22)6-4-20(28)26-10-14-32-18-17-30-12-8-24-2/h24H,3-18,22-23H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyHSNUGPWXUVZKNC-UHFFFAOYSA-N
MW463.62 g/mol
LogP-1.26
Rot. Bonds23

About 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide

4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide (PubChem CID 123214006) has the molecular formula C21H45N5O6 and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide.

Molecular Properties

Compound Name4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide
PubChem CID123214006
Molecular FormulaC21H45N5O6
Molecular Weight463.62 g/mol
Exact Mass463.34
IUPAC Name4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide
SMILESCNCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCN
InChIInChI=1S/C21H45N5O6/c1-21(23,5-3-19(27)25-9-13-31-16-15-29-11-7-22)6-4-20(28)26-10-14-32-18-17-30-12-8-24-2/h24H,3-18,22-23H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyHSNUGPWXUVZKNC-UHFFFAOYSA-N
XLogP-1.26
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide?
The IUPAC name of 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide (CID 123214006) is 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide.
What is the SMILES notation for 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide?
The canonical SMILES for 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide is CNCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCN.
What is the InChIKey of 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide?
The InChIKey is HSNUGPWXUVZKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N5O6/c1-21(23,5-3-19(27)25-9-13-31-16-15-29-11-7-22)6-4-20(28)26-10-14-32-18-17-30-12-8-24-2/h24H,3-18,22-23H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide?
4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide has a molecular weight of 463.62 g/mol, XLogP of -1.26, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methyl-N'-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]heptanediamide is sourced from PubChem (CID 123214006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).