4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid

C20H42N4O3 — CID 58587436

IUPAC4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid
SMILESCC(=O)NCCCN(C)CCCCN(C)CCCCN(C)CCCC(=O)O
InChIInChI=1S/C20H42N4O3/c1-19(25)21-12-10-18-24(4)16-8-6-14-22(2)13-5-7-15-23(3)17-9-11-20(26)27/h5-18H2,1-4H3,(H,21,25)(H,26,27)
InChIKeyRALZIGZMQXQDAW-UHFFFAOYSA-N
MW386.58 g/mol
LogP1.73
Rot. Bonds18

About 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid

4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid (PubChem CID 58587436) has the molecular formula C20H42N4O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid
PubChem CID58587436
Molecular FormulaC20H42N4O3
Molecular Weight386.58 g/mol
Exact Mass386.33
IUPAC Name4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid
SMILESCC(=O)NCCCN(C)CCCCN(C)CCCCN(C)CCCC(=O)O
InChIInChI=1S/C20H42N4O3/c1-19(25)21-12-10-18-24(4)16-8-6-14-22(2)13-5-7-15-23(3)17-9-11-20(26)27/h5-18H2,1-4H3,(H,21,25)(H,26,27)
InChIKeyRALZIGZMQXQDAW-UHFFFAOYSA-N
XLogP1.73
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-aminopropyl(methyl)amino]propyl]acetamide
CID 59112836
N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid
CID 58587439
N-[3-[3-acetamidopropyl(methyl)amino]propyl]-2-methylprop-2-enamide
CID 87413302
6-acetamidohexanoic acid;methane
CID 163527023
3-[3-acetamidopropyl(propyl)amino]propanoic acid
CID 82328102
8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
8-[4-hydroxybutyl(methyl)amino]octanoic acid
CID 170273810
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
N-[8-[hydroxy(methyl)amino]octyl]acetamide
CID 171589323
4-[2-fluoroethyl(methyl)amino]butanoic acid
CID 80694935
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid?
The IUPAC name of 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid (CID 58587436) is 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid?
The canonical SMILES for 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid is CC(=O)NCCCN(C)CCCCN(C)CCCCN(C)CCCC(=O)O.
What is the InChIKey of 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid?
The InChIKey is RALZIGZMQXQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O3/c1-19(25)21-12-10-18-24(4)16-8-6-14-22(2)13-5-7-15-23(3)17-9-11-20(26)27/h5-18H2,1-4H3,(H,21,25)(H,26,27).
What are the key properties of 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid?
4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid has a molecular weight of 386.58 g/mol, XLogP of 1.73, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid is sourced from PubChem (CID 58587436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).