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

C17H33N5O2S — CID 109393894

IUPAC1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C17H33N5O2S/c1-18-17(20-15-7-9-21(10-8-15)16-3-4-16)19-13-14-5-11-22(12-6-14)25(2,23)24/h14-16H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyCZPOGZJVBHJJBH-UHFFFAOYSA-N
MW371.55 g/mol
LogP0.45
Rot. Bonds5

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

1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109393894) has the molecular formula C17H33N5O2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109393894
Molecular FormulaC17H33N5O2S
Molecular Weight371.55 g/mol
Exact Mass371.24
IUPAC Name1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C17H33N5O2S/c1-18-17(20-15-7-9-21(10-8-15)16-3-4-16)19-13-14-5-11-22(12-6-14)25(2,23)24/h14-16H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyCZPOGZJVBHJJBH-UHFFFAOYSA-N
XLogP0.45
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-(4-ethylcyclohexyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394227
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111919884
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 109394023
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317878
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109393894) is 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(C2CC2)CC1.
What is the InChIKey of 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is CZPOGZJVBHJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2S/c1-18-17(20-15-7-9-21(10-8-15)16-3-4-16)19-13-14-5-11-22(12-6-14)25(2,23)24/h14-16H,3-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 371.55 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109393894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).