1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C15H32N4O2S — CID 111162003

IUPAC1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCCCCCN/C(=N\C)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H32N4O2S/c1-4-5-6-7-10-17-15(16-2)18-13-14-8-11-19(12-9-14)22(3,20)21/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyMENWRAUZAVDNFF-UHFFFAOYSA-N
MW332.51 g/mol
LogP1.40
Rot. Bonds8

About 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111162003) has the molecular formula C15H32N4O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111162003
Molecular FormulaC15H32N4O2S
Molecular Weight332.51 g/mol
Exact Mass332.22
IUPAC Name1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCCCCCN/C(=N\C)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H32N4O2S/c1-4-5-6-7-10-17-15(16-2)18-13-14-8-11-19(12-9-14)22(3,20)21/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyMENWRAUZAVDNFF-UHFFFAOYSA-N
XLogP1.40
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 51.40
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-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111392645
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647080
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111652322
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
CID 119148642
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111162003) is 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCCCCCN/C(=N\C)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is MENWRAUZAVDNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S/c1-4-5-6-7-10-17-15(16-2)18-13-14-8-11-19(12-9-14)22(3,20)21/h14H,4-13H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 332.51 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111162003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).