2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine

C13H28N4 — CID 63234380

IUPAC2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCN1CCC(CN(C)/C(N)=N/C(C)(C)C)CC1
InChIInChI=1S/C13H28N4/c1-13(2,3)15-12(14)17(5)10-11-6-8-16(4)9-7-11/h11H,6-10H2,1-5H3,(H2,14,15)
InChIKeyMFQQKCZXXGUXCG-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.37
Rot. Bonds2

About 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine

2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 63234380) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID63234380
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCN1CCC(CN(C)/C(N)=N/C(C)(C)C)CC1
InChIInChI=1S/C13H28N4/c1-13(2,3)15-12(14)17(5)10-11-6-8-16(4)9-7-11/h11H,6-10H2,1-5H3,(H2,14,15)
InChIKeyMFQQKCZXXGUXCG-UHFFFAOYSA-N
XLogP1.37
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-hydroxy-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 76993513
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-2-propylguanidine
CID 63273569
2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 76988468
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
2-methyl-1-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propan-2-ol
CID 63236517
3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 115192849
2-amino-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]pentanamide
CID 63234440
2-amino-2-methyl-3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propanamide
CID 55174419
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 63276177
2,2-dimethyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
CID 65300009
[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol
CID 115228180
2-amino-1-(cyclopropylmethyl)-1-methylguanidine
CID 64868366

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 63234380) is 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine is CN1CCC(CN(C)/C(N)=N/C(C)(C)C)CC1.
What is the InChIKey of 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is MFQQKCZXXGUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-13(2,3)15-12(14)17(5)10-11-6-8-16(4)9-7-11/h11H,6-10H2,1-5H3,(H2,14,15).
What are the key properties of 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine?
2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 63234380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).