N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)

C40H87N13O4 — CID 160507973

IUPACN-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)
SMILESC.CCCNC(=O)CN1CCN(C)CC1.CCCNC(=O)CN1CCN(C)CC1.CCCNC(=O)CN1CCN(C)CC1.CN1CCN(CC(=O)NCCN)CC1
InChIInChI=1S/3C10H21N3O.C9H20N4O.CH4/c3*1-3-4-11-10(14)9-13-7-5-12(2)6-8-13;1-12-4-6-13(7-5-12)8-9(14)11-3-2-10;/h3*3-9H2,1-2H3,(H,11,14);2-8,10H2,1H3,(H,11,14);1H4
InChIKeyQSQYJXCPUBGEIH-UHFFFAOYSA-N
MW814.22 g/mol
LogP-1.78
Rot. Bonds16

About N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)

N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide) (PubChem CID 160507973) has the molecular formula C40H87N13O4 and a molecular weight of 814.22 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide).

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)
PubChem CID160507973
Molecular FormulaC40H87N13O4
Molecular Weight814.22 g/mol
Exact Mass813.70
IUPAC NameN-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)
SMILESC.CCCNC(=O)CN1CCN(C)CC1.CCCNC(=O)CN1CCN(C)CC1.CCCNC(=O)CN1CCN(C)CC1.CN1CCN(CC(=O)NCCN)CC1
InChIInChI=1S/3C10H21N3O.C9H20N4O.CH4/c3*1-3-4-11-10(14)9-13-7-5-12(2)6-8-13;1-12-4-6-13(7-5-12)8-9(14)11-3-2-10;/h3*3-9H2,1-2H3,(H,11,14);2-8,10H2,1H3,(H,11,14);1H4
InChIKeyQSQYJXCPUBGEIH-UHFFFAOYSA-N
XLogP-1.78
TPSA168.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.22
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Related Compounds

1-Methyl-4-propan-2-ylpiperazine;bis(1-methyl-4-propan-2-ylpiperazin-2-one);1-propan-2-ylpiperazine;1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazine;1,2,6-trimethyl-4-propan-2-ylpiperazine
CID 167592538
1-Methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine-2,3-dione;1-methyl-4-propan-2-ylpiperazin-2-one;1-propan-2-ylpiperazine;1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazine;1,2,6-trimethyl-4-propan-2-ylpiperazine
CID 167601426
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide
CID 2394974
CID 67086660
CID 67086660
4-[2-[3,5-Dioxo-4-(1-piperazin-1-ylethyl)piperazin-1-yl]ethyl]-1-(1-piperazin-1-ylethyl)piperazine-2,6-dione
CID 70517213
N-methyl-2-[4-[[4-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetyl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetamide
CID 135279210
4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]-1-methylpiperazine-2,6-dione;1-methyl-4-[(2S)-2-(4-methyl-3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
CID 145508112
N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide
CID 155031447
1-Propan-2-ylpiperazine;1-propan-2-ylpiperazin-2-one;4-propan-2-ylpiperazin-2-one
CID 157070257
bis(N-[2-[acetyl(methyl)amino]ethyl]-N-methylacetamide);N-methylacetamide;1-(4-methylpiperidin-1-yl)ethanone;tris(1-piperidin-1-ylethanone)
CID 157183764
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)
CID 157211596
methane;tetrakis(N-methyl-2-(4-methylpiperazin-1-yl)acetamide)
CID 157327640

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)?
The IUPAC name of N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide) (CID 160507973) is N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide).
What is the SMILES notation for N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)?
The canonical SMILES for N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide) is C.CCCNC(=O)CN1CCN(C)CC1.CCCNC(=O)CN1CCN(C)CC1.CCCNC(=O)CN1CCN(C)CC1.CN1CCN(CC(=O)NCCN)CC1.
What is the InChIKey of N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)?
The InChIKey is QSQYJXCPUBGEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H21N3O.C9H20N4O.CH4/c3*1-3-4-11-10(14)9-13-7-5-12(2)6-8-13;1-12-4-6-13(7-5-12)8-9(14)11-3-2-10;/h3*3-9H2,1-2H3,(H,11,14);2-8,10H2,1H3,(H,11,14);1H4.
What are the key properties of N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)?
N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide) has a molecular weight of 814.22 g/mol, XLogP of -1.78, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide) is sourced from PubChem (CID 160507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).