N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide

C27H52N4O5 — CID 21130745

IUPACN,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide
SMILESCCCC(=O)NCCCCNC(=O)C(CCCCCCOCC)C(=O)NCCCCNC(=O)CCC
InChIInChI=1S/C27H52N4O5/c1-4-15-24(32)28-18-10-12-20-30-26(34)23(17-9-7-8-14-22-36-6-3)27(35)31-21-13-11-19-29-25(33)16-5-2/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)
InChIKeyAIOWCWKKQXOWRT-UHFFFAOYSA-N
MW512.74 g/mol
LogP3.21
Rot. Bonds24

About N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide

N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide (PubChem CID 21130745) has the molecular formula C27H52N4O5 and a molecular weight of 512.74 g/mol. Its IUPAC name is N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide.

Molecular Properties

Compound NameN,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide
PubChem CID21130745
Molecular FormulaC27H52N4O5
Molecular Weight512.74 g/mol
Exact Mass512.39
IUPAC NameN,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide
SMILESCCCC(=O)NCCCCNC(=O)C(CCCCCCOCC)C(=O)NCCCCNC(=O)CCC
InChIInChI=1S/C27H52N4O5/c1-4-15-24(32)28-18-10-12-20-30-26(34)23(17-9-7-8-14-22-36-6-3)27(35)31-21-13-11-19-29-25(33)16-5-2/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)
InChIKeyAIOWCWKKQXOWRT-UHFFFAOYSA-N
XLogP3.21
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.74
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethoxypentyl)propanamide
CID 91349564
N-[6-(butanoylamino)hexyl]butanamide
CID 5133798
ethane;N-[5-[5-(2-oxopropoxy)pentoxy]pentyl]butanamide
CID 156794458
4-amino-N-(3-ethoxypropyl)pentanamide;hydrochloride
CID 120558779
N-(3-ethoxypropyl)-3-(ethylamino)propanamide
CID 62832106
ethane;4-ethoxy-N-[4-(propan-2-ylamino)butyl]butanamide
CID 162749925
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
ethane;3-(4-ethoxybutoxy)-N-propylpropanamide;molecular hydrogen
CID 142390095
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
N-[3-(2-chloroethoxy)propyl]butanamide
CID 106306571
N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]butanamide
CID 121313484
4-amino-N-(3-propoxypropyl)pentanamide
CID 82942655

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide?
The IUPAC name of N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide (CID 21130745) is N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide.
What is the SMILES notation for N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide?
The canonical SMILES for N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide is CCCC(=O)NCCCCNC(=O)C(CCCCCCOCC)C(=O)NCCCCNC(=O)CCC.
What is the InChIKey of N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide?
The InChIKey is AIOWCWKKQXOWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4O5/c1-4-15-24(32)28-18-10-12-20-30-26(34)23(17-9-7-8-14-22-36-6-3)27(35)31-21-13-11-19-29-25(33)16-5-2/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35).
What are the key properties of N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide?
N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide has a molecular weight of 512.74 g/mol, XLogP of 3.21, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(butanoylamino)butyl]-2-(6-ethoxyhexyl)propanediamide is sourced from PubChem (CID 21130745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).