N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide

C20H41N3O5 — CID 10111800

IUPACN-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide
SMILESCOCCOCCOCC(=O)N(C)C(C(=O)NCCCCCCCN)C(C)C
InChIInChI=1S/C20H41N3O5/c1-17(2)19(20(25)22-11-9-7-5-6-8-10-21)23(3)18(24)16-28-15-14-27-13-12-26-4/h17,19H,5-16,21H2,1-4H3,(H,22,25)
InChIKeySWMPRJGRYSJSRI-UHFFFAOYSA-N
MW403.56 g/mol
LogP1.17
Rot. Bonds18

About N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide

N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide (PubChem CID 10111800) has the molecular formula C20H41N3O5 and a molecular weight of 403.56 g/mol. Its IUPAC name is N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide
PubChem CID10111800
Molecular FormulaC20H41N3O5
Molecular Weight403.56 g/mol
Exact Mass403.30
IUPAC NameN-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide
SMILESCOCCOCCOCC(=O)N(C)C(C(=O)NCCCCCCCN)C(C)C
InChIInChI=1S/C20H41N3O5/c1-17(2)19(20(25)22-11-9-7-5-6-8-10-21)23(3)18(24)16-28-15-14-27-13-12-26-4/h17,19H,5-16,21H2,1-4H3,(H,22,25)
InChIKeySWMPRJGRYSJSRI-UHFFFAOYSA-N
XLogP1.17
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide?
The IUPAC name of N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide (CID 10111800) is N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide.
What is the SMILES notation for N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide?
The canonical SMILES for N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide is COCCOCCOCC(=O)N(C)C(C(=O)NCCCCCCCN)C(C)C.
What is the InChIKey of N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide?
The InChIKey is SWMPRJGRYSJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O5/c1-17(2)19(20(25)22-11-9-7-5-6-8-10-21)23(3)18(24)16-28-15-14-27-13-12-26-4/h17,19H,5-16,21H2,1-4H3,(H,22,25).
What are the key properties of N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide?
N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide has a molecular weight of 403.56 g/mol, XLogP of 1.17, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-aminoheptyl)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-methylamino]-3-methylbutanamide is sourced from PubChem (CID 10111800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).