2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide

C29H62N6O2 — CID 90923838

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CNC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H62N6O2/c1-3-5-7-9-11-15-25-35(26-16-12-10-8-6-4-2)28(36)27-34-29(37)33-24-18-23-32-21-14-13-20-31-22-17-19-30/h31-32H,3-27,30H2,1-2H3,(H2,33,34,37)
InChIKeyXECVTJUJEJAWDJ-UHFFFAOYSA-N
MW526.86 g/mol
LogP4.53
Rot. Bonds28

About 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide

2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide (PubChem CID 90923838) has the molecular formula C29H62N6O2 and a molecular weight of 526.86 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide
PubChem CID90923838
Molecular FormulaC29H62N6O2
Molecular Weight526.86 g/mol
Exact Mass526.49
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CNC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H62N6O2/c1-3-5-7-9-11-15-25-35(26-16-12-10-8-6-4-2)28(36)27-34-29(37)33-24-18-23-32-21-14-13-20-31-22-17-19-30/h31-32H,3-27,30H2,1-2H3,(H2,33,34,37)
InChIKeyXECVTJUJEJAWDJ-UHFFFAOYSA-N
XLogP4.53
TPSA111.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.86
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-octadecylurea
CID 54170703
2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide
CID 89181995
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(2-aminoethyl)-3-pentylurea
CID 87091814
N,N-didecyl-8-(octylamino)octanamide
CID 172581253
4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
CID 164875605
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-tetradecylhydroxylamine
CID 174830019
N-butyl-N-[5-(butylamino)pentyl]propanamide
CID 142121020
N-(3-aminopropyl)-N-[5-(3-aminopropylamino)pentyl]acetamide
CID 24885815
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
4-amino-N,N-di(tetradecyl)butanamide
CID 169149946

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide (CID 90923838) is 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide is CCCCCCCCN(CCCCCCCC)C(=O)CNC(=O)NCCCNCCCCNCCCN.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide?
The InChIKey is XECVTJUJEJAWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N6O2/c1-3-5-7-9-11-15-25-35(26-16-12-10-8-6-4-2)28(36)27-34-29(37)33-24-18-23-32-21-14-13-20-31-22-17-19-30/h31-32H,3-27,30H2,1-2H3,(H2,33,34,37).
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide?
2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide has a molecular weight of 526.86 g/mol, XLogP of 4.53, 28 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide is sourced from PubChem (CID 90923838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).