N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide

C24H50N4O4 — CID 145374873

IUPACN,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide
SMILESCCCCCCCCOC(C(=O)NCCN)C(OCCCCCCCC)C(=O)NCCN
InChIInChI=1S/C24H50N4O4/c1-3-5-7-9-11-13-19-31-21(23(29)27-17-15-25)22(24(30)28-18-16-26)32-20-14-12-10-8-6-4-2/h21-22H,3-20,25-26H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyJSEGMHISYIYBCB-UHFFFAOYSA-N
MW458.69 g/mol
LogP2.63
Rot. Bonds23

About N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide

N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide (PubChem CID 145374873) has the molecular formula C24H50N4O4 and a molecular weight of 458.69 g/mol. Its IUPAC name is N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide.

Molecular Properties

Compound NameN,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide
PubChem CID145374873
Molecular FormulaC24H50N4O4
Molecular Weight458.69 g/mol
Exact Mass458.38
IUPAC NameN,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide
SMILESCCCCCCCCOC(C(=O)NCCN)C(OCCCCCCCC)C(=O)NCCN
InChIInChI=1S/C24H50N4O4/c1-3-5-7-9-11-13-19-31-21(23(29)27-17-15-25)22(24(30)28-18-16-26)32-20-14-12-10-8-6-4-2/h21-22H,3-20,25-26H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyJSEGMHISYIYBCB-UHFFFAOYSA-N
XLogP2.63
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618039
(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
CID 141133429
[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618000
3-methyl-2-octoxybutanehydrazide
CID 55213016
2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride
CID 159011417
[(2R,3R)-7-amino-1-(2-aminoethylamino)-1,4-dioxo-2-undecanoyloxyheptan-3-yl] undecanoate;[(2R,3R)-7-amino-1-(2-aminoethylamino)-2-nonanoyloxy-1,4-dioxoheptan-3-yl] nonanoate
CID 157088129
decyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551178
N-(2-aminoethyl)nonanamide
CID 13028008
1-(2-aminoethyl)-3-pentylurea
CID 87091814
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide?
The IUPAC name of N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide (CID 145374873) is N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide.
What is the SMILES notation for N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide?
The canonical SMILES for N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide is CCCCCCCCOC(C(=O)NCCN)C(OCCCCCCCC)C(=O)NCCN.
What is the InChIKey of N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide?
The InChIKey is JSEGMHISYIYBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O4/c1-3-5-7-9-11-13-19-31-21(23(29)27-17-15-25)22(24(30)28-18-16-26)32-20-14-12-10-8-6-4-2/h21-22H,3-20,25-26H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide?
N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide has a molecular weight of 458.69 g/mol, XLogP of 2.63, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide is sourced from PubChem (CID 145374873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).