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

C16H32N4O3S — CID 111392645

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H32N4O3S/c1-17-16(18-8-3-11-23-13-15-4-5-15)19-12-14-6-9-20(10-7-14)24(2,21)22/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyHVVIROVROUZEOC-UHFFFAOYSA-N
MW360.52 g/mol
LogP0.64
Rot. Bonds9

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

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111392645) has the molecular formula C16H32N4O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111392645
Molecular FormulaC16H32N4O3S
Molecular Weight360.52 g/mol
Exact Mass360.22
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H32N4O3S/c1-17-16(18-8-3-11-23-13-15-4-5-15)19-12-14-6-9-20(10-7-14)24(2,21)22/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyHVVIROVROUZEOC-UHFFFAOYSA-N
XLogP0.64
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647080
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391989
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111392950
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111652322

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111392645) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCCCOCC1CC1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is HVVIROVROUZEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S/c1-17-16(18-8-3-11-23-13-15-4-5-15)19-12-14-6-9-20(10-7-14)24(2,21)22/h14-15H,3-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 360.52 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111392645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).