2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C16H32N4O — CID 111831790

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCC1(C)COC1
InChIInChI=1S/C16H32N4O/c1-14-5-9-20(10-6-14)8-4-7-18-15(17-3)19-11-16(2)12-21-13-16/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyLRFDOLFGAYTLCE-UHFFFAOYSA-N
MW296.46 g/mol
LogP1.31
Rot. Bonds6

About 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111831790) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111831790
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCC1(C)COC1
InChIInChI=1S/C16H32N4O/c1-14-5-9-20(10-6-14)8-4-7-18-15(17-3)19-11-16(2)12-21-13-16/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyLRFDOLFGAYTLCE-UHFFFAOYSA-N
XLogP1.31
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.31
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

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111831470
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667466
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387727
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387781
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111831784
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386682
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111831790) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCC(C)CC1)NCC1(C)COC1.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is LRFDOLFGAYTLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c1-14-5-9-20(10-6-14)8-4-7-18-15(17-3)19-11-16(2)12-21-13-16/h14H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 296.46 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111831790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).