methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide

C32H71N13O4 — CID 157091663

IUPACmethane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide
SMILESC.CN1CCN(CC(=O)NN)CC1.CNC(=O)CN1CCN(C)CC1.CNC(=O)CN1CCN(C)CC1.CNC(=O)CN1CCN(C)CC1
InChIInChI=1S/3C8H17N3O.C7H16N4O.CH4/c3*1-9-8(12)7-11-5-3-10(2)4-6-11;1-10-2-4-11(5-3-10)6-7(12)9-8;/h3*3-7H2,1-2H3,(H,9,12);2-6,8H2,1H3,(H,9,12);1H4
InChIKeyAESUILPLXLVXBM-UHFFFAOYSA-N
MW702.01 g/mol
LogP-4.20
Rot. Bonds8

About methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide

methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide (PubChem CID 157091663) has the molecular formula C32H71N13O4 and a molecular weight of 702.01 g/mol. Its IUPAC name is methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide.

Molecular Properties

Compound Namemethane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide
PubChem CID157091663
Molecular FormulaC32H71N13O4
Molecular Weight702.01 g/mol
Exact Mass701.58
IUPAC Namemethane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide
SMILESC.CN1CCN(CC(=O)NN)CC1.CNC(=O)CN1CCN(C)CC1.CNC(=O)CN1CCN(C)CC1.CNC(=O)CN1CCN(C)CC1
InChIInChI=1S/3C8H17N3O.C7H16N4O.CH4/c3*1-9-8(12)7-11-5-3-10(2)4-6-11;1-10-2-4-11(5-3-10)6-7(12)9-8;/h3*3-7H2,1-2H3,(H,9,12);2-6,8H2,1H3,(H,9,12);1H4
InChIKeyAESUILPLXLVXBM-UHFFFAOYSA-N
XLogP-4.20
TPSA168.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.01
LogP ≤ 5-4.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methane;tetrakis(N-methyl-2-(4-methylpiperazin-1-yl)acetamide)
CID 157327640
methane;N-methyl-2-(4-methylpiperazin-1-yl)acetamide;2-(4-methylpiperazin-1-yl)acetohydrazide
CID 158301673
N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;2-(4-methylpiperazin-1-yl)acetohydrazide
CID 158397719
N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;2-(4-methylpiperazin-1-yl)acetohydrazide
CID 158595471
methane;octakis(N'-methyl-2-(4-methylpiperazin-1-yl)acetohydrazide)
CID 158683385
N'-methyl-2-(4-methylpiperazin-1-yl)acetohydrazide
CID 159512084
methane;dodecakis(N'-methyl-2-(4-methylpiperazin-1-yl)acetohydrazide)
CID 160986951
methane;hexakis(N'-methyl-2-(4-methylpiperazin-1-yl)acetohydrazide)
CID 161694149
N'-methyl-2-(4-methylpiperazin-1-yl)acetohydrazide
CID 162016115

Frequently Asked Questions

What is the IUPAC name of methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide?
The IUPAC name of methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide (CID 157091663) is methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide.
What is the SMILES notation for methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide?
The canonical SMILES for methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide is C.CN1CCN(CC(=O)NN)CC1.CNC(=O)CN1CCN(C)CC1.CNC(=O)CN1CCN(C)CC1.CNC(=O)CN1CCN(C)CC1.
What is the InChIKey of methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide?
The InChIKey is AESUILPLXLVXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H17N3O.C7H16N4O.CH4/c3*1-9-8(12)7-11-5-3-10(2)4-6-11;1-10-2-4-11(5-3-10)6-7(12)9-8;/h3*3-7H2,1-2H3,(H,9,12);2-6,8H2,1H3,(H,9,12);1H4.
What are the key properties of methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide?
methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide has a molecular weight of 702.01 g/mol, XLogP of -4.20, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tris(N-methyl-2-(4-methylpiperazin-1-yl)acetamide);2-(4-methylpiperazin-1-yl)acetohydrazide is sourced from PubChem (CID 157091663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).