tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate

C19H38N6O2 — CID 111060197

IUPACtert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN1CCN(CCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H38N6O2/c1-19(2,3)27-18(26)25-15-13-24(14-16-25)17(20)21-7-5-6-8-23-11-9-22(4)10-12-23/h5-16H2,1-4H3,(H2,20,21)
InChIKeyYFQMGZOVWIQQQP-UHFFFAOYSA-N
MW382.55 g/mol
LogP0.88
Rot. Bonds5

About tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111060197) has the molecular formula C19H38N6O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111060197
Molecular FormulaC19H38N6O2
Molecular Weight382.55 g/mol
Exact Mass382.31
IUPAC Nametert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN1CCN(CCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H38N6O2/c1-19(2,3)27-18(26)25-15-13-24(14-16-25)17(20)21-7-5-6-8-23-11-9-22(4)10-12-23/h5-16H2,1-4H3,(H2,20,21)
InChIKeyYFQMGZOVWIQQQP-UHFFFAOYSA-N
XLogP0.88
TPSA77.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111070898
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate (CID 111060197) is tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate is CN1CCN(CCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is YFQMGZOVWIQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O2/c1-19(2,3)27-18(26)25-15-13-24(14-16-25)17(20)21-7-5-6-8-23-11-9-22(4)10-12-23/h5-16H2,1-4H3,(H2,20,21).
What are the key properties of tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111060197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).