1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

C14H31N5 — CID 111070322

IUPAC1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCC(C/N=C(\N)NC(C)(C)C)CN1CCN(C)CC1
InChIInChI=1S/C14H31N5/c1-12(10-16-13(15)17-14(2,3)4)11-19-8-6-18(5)7-9-19/h12H,6-11H2,1-5H3,(H3,15,16,17)
InChIKeyHFNVAGHJAXSRSU-UHFFFAOYSA-N
MW269.44 g/mol
LogP0.57
Rot. Bonds4

About 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111070322) has the molecular formula C14H31N5 and a molecular weight of 269.44 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111070322
Molecular FormulaC14H31N5
Molecular Weight269.44 g/mol
Exact Mass269.26
IUPAC Name1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCC(C/N=C(\N)NC(C)(C)C)CN1CCN(C)CC1
InChIInChI=1S/C14H31N5/c1-12(10-16-13(15)17-14(2,3)4)11-19-8-6-18(5)7-9-19/h12H,6-11H2,1-5H3,(H3,15,16,17)
InChIKeyHFNVAGHJAXSRSU-UHFFFAOYSA-N
XLogP0.57
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070321
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-propylguanidine;hydroiodide
CID 111070313
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine
CID 111070318
1-(3-ethoxypropyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070337
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721293
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599202
ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070356
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 62991694
4-methyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 110927363
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070331
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
CID 110927374
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111070322) is 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is CC(C/N=C(\N)NC(C)(C)C)CN1CCN(C)CC1.
What is the InChIKey of 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is HFNVAGHJAXSRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5/c1-12(10-16-13(15)17-14(2,3)4)11-19-8-6-18(5)7-9-19/h12H,6-11H2,1-5H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 269.44 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111070322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).