N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide

C26H49IN4O6 — CID 178050058

IUPACN-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide
SMILESC=CNC(COCCC(=O)NCCCC)(COCCC(=O)NCCCC)COCCC(=O)NCCCI
InChIInChI=1S/C26H49IN4O6/c1-4-7-14-28-23(32)10-17-35-20-26(31-6-3,21-36-18-11-24(33)29-15-8-5-2)22-37-19-12-25(34)30-16-9-13-27/h6,31H,3-5,7-22H2,1-2H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyCTTBAKPBCWXLHH-UHFFFAOYSA-N
MW640.60 g/mol
LogP2.45
Rot. Bonds26

About N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide

N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide (PubChem CID 178050058) has the molecular formula C26H49IN4O6 and a molecular weight of 640.60 g/mol. Its IUPAC name is N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide.

Molecular Properties

Compound NameN-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide
PubChem CID178050058
Molecular FormulaC26H49IN4O6
Molecular Weight640.60 g/mol
Exact Mass640.27
IUPAC NameN-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide
SMILESC=CNC(COCCC(=O)NCCCC)(COCCC(=O)NCCCC)COCCC(=O)NCCCI
InChIInChI=1S/C26H49IN4O6/c1-4-7-14-28-23(32)10-17-35-20-26(31-6-3,21-36-18-11-24(33)29-15-8-5-2)22-37-19-12-25(34)30-16-9-13-27/h6,31H,3-5,7-22H2,1-2H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyCTTBAKPBCWXLHH-UHFFFAOYSA-N
XLogP2.45
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.60
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide
CID 178061950
N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106846214
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-butylpropanamide
CID 171850519
N-(3-iodopropyl)butanamide
CID 114504418
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
butyl 5-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 129026969
[3-(butylamino)-3-oxopropyl] formate
CID 57094792
3-[2-[[3-oxo-3-(propylamino)propoxy]methyl]-2-(propan-2-ylamino)-3-propoxypropoxy]-N-propylpropanamide
CID 178049904
N-hexyl-5-(3-iodopropanoylamino)pentanamide
CID 130360979
N-(3-butoxypropyl)-5-hydroxypentanamide
CID 115886729
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]heptanamide
CID 89417865
ethane;3-propoxy-N-propylpropanamide
CID 163269237

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide?
The IUPAC name of N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide (CID 178050058) is N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide.
What is the SMILES notation for N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide?
The canonical SMILES for N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide is C=CNC(COCCC(=O)NCCCC)(COCCC(=O)NCCCC)COCCC(=O)NCCCI.
What is the InChIKey of N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide?
The InChIKey is CTTBAKPBCWXLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49IN4O6/c1-4-7-14-28-23(32)10-17-35-20-26(31-6-3,21-36-18-11-24(33)29-15-8-5-2)22-37-19-12-25(34)30-16-9-13-27/h6,31H,3-5,7-22H2,1-2H3,(H,28,32)(H,29,33)(H,30,34).
What are the key properties of N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide?
N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide has a molecular weight of 640.60 g/mol, XLogP of 2.45, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide is sourced from PubChem (CID 178050058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).