1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

C17H36N4O — CID 111608351

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NCC(C)(C)OC
InChIInChI=1S/C17H36N4O/c1-15-9-8-12-21(13-15)11-7-6-10-19-16(18-4)20-14-17(2,3)22-5/h15H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyCDSHHBUHKWIDFE-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.09
Rot. Bonds8

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111608351) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111608351
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NCC(C)(C)OC
InChIInChI=1S/C17H36N4O/c1-15-9-8-12-21(13-15)11-7-6-10-19-16(18-4)20-14-17(2,3)22-5/h15H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyCDSHHBUHKWIDFE-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.09
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-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111607295
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111393169
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111169228
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111624516
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111624515
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111392491
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111405931
N',3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (CID 111608351) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is C/N=C(/NCCCCN1CCCC(C)C1)NCC(C)(C)OC.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is CDSHHBUHKWIDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-15-9-8-12-21(13-15)11-7-6-10-19-16(18-4)20-14-17(2,3)22-5/h15H,6-14H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 312.50 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111608351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).