3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide

C27H54N4O6 — CID 178061950

IUPAC3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide
SMILESCCCCNC(=O)CCOCC(COCCC(=O)NCCC)(COCCC(=O)NCCCC)NC(C)C
InChIInChI=1S/C27H54N4O6/c1-6-9-15-29-25(33)12-18-36-21-27(31-23(4)5,20-35-17-11-24(32)28-14-8-3)22-37-19-13-26(34)30-16-10-7-2/h23,31H,6-22H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyWROIUADLUJROHR-UHFFFAOYSA-N
MW530.75 g/mol
LogP2.30
Rot. Bonds25

About 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide

3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide (PubChem CID 178061950) has the molecular formula C27H54N4O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide.

Molecular Properties

Compound Name3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide
PubChem CID178061950
Molecular FormulaC27H54N4O6
Molecular Weight530.75 g/mol
Exact Mass530.40
IUPAC Name3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide
SMILESCCCCNC(=O)CCOCC(COCCC(=O)NCCC)(COCCC(=O)NCCCC)NC(C)C
InChIInChI=1S/C27H54N4O6/c1-6-9-15-29-25(33)12-18-36-21-27(31-23(4)5,20-35-17-11-24(32)28-14-8-3)22-37-19-13-26(34)30-16-10-7-2/h23,31H,6-22H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyWROIUADLUJROHR-UHFFFAOYSA-N
XLogP2.30
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.75
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-oxo-3-(propylamino)propoxy]methyl]-2-(propan-2-ylamino)-3-propoxypropoxy]-N-propylpropanamide
CID 178049904
ethane;3-propoxy-N-propylpropanamide
CID 163269237
3-(2-propoxyethoxy)-N-propylpropanamide
CID 163586322
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-butylpropanamide
CID 171850519
N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide
CID 178050058
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-(propylamino)propyl]propanamide
CID 168959857
ethane;N-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethyl]butanamide
CID 166081207
N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-3-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanamide
CID 118053700
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-propylpropanamide
CID 176761961
3-(2-butoxyethoxy)-N-propan-2-ylpropanamide
CID 154677786
3-[2-(ethylamino)ethoxy]-N-propylpropanamide
CID 171508192

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide?
The IUPAC name of 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide (CID 178061950) is 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide.
What is the SMILES notation for 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide?
The canonical SMILES for 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide is CCCCNC(=O)CCOCC(COCCC(=O)NCCC)(COCCC(=O)NCCCC)NC(C)C.
What is the InChIKey of 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide?
The InChIKey is WROIUADLUJROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N4O6/c1-6-9-15-29-25(33)12-18-36-21-27(31-23(4)5,20-35-17-11-24(32)28-14-8-3)22-37-19-13-26(34)30-16-10-7-2/h23,31H,6-22H2,1-5H3,(H,28,32)(H,29,33)(H,30,34).
What are the key properties of 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide?
3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide has a molecular weight of 530.75 g/mol, XLogP of 2.30, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide is sourced from PubChem (CID 178061950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).