1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

C22H44N4O — CID 111624516

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H44N4O/c1-18-10-8-14-26(17-18)13-7-6-12-24-21(23-5)25-16-19-11-9-15-27-20(19)22(2,3)4/h18-20H,6-17H2,1-5H3,(H2,23,24,25)
InChIKeyAUXISJRUNFKOMH-UHFFFAOYSA-N
MW380.62 g/mol
LogP3.50
Rot. Bonds7

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111624516) has the molecular formula C22H44N4O and a molecular weight of 380.62 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111624516
Molecular FormulaC22H44N4O
Molecular Weight380.62 g/mol
Exact Mass380.35
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H44N4O/c1-18-10-8-14-26(17-18)13-7-6-12-24-21(23-5)25-16-19-11-9-15-27-20(19)22(2,3)4/h18-20H,6-17H2,1-5H3,(H2,23,24,25)
InChIKeyAUXISJRUNFKOMH-UHFFFAOYSA-N
XLogP3.50
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111624515
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111624034
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111624073
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111608351
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111623847
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111622911
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562
N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (CID 111624516) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCCC(C)C1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is AUXISJRUNFKOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O/c1-18-10-8-14-26(17-18)13-7-6-12-24-21(23-5)25-16-19-11-9-15-27-20(19)22(2,3)4/h18-20H,6-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 380.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111624516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).