2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine

C19H39N5O3S — CID 109395748

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC(C)C)CC1
InChIInChI=1S/C19H39N5O3S/c1-16(2)27-14-13-23-9-7-18(8-10-23)22-19(20-3)21-15-17-5-11-24(12-6-17)28(4,25)26/h16-18H,5-15H2,1-4H3,(H2,20,21,22)
InChIKeyYEHMFTLDZURNSN-UHFFFAOYSA-N
MW417.62 g/mol
LogP0.71
Rot. Bonds8

About 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine (PubChem CID 109395748) has the molecular formula C19H39N5O3S and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
PubChem CID109395748
Molecular FormulaC19H39N5O3S
Molecular Weight417.62 g/mol
Exact Mass417.28
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC(C)C)CC1
InChIInChI=1S/C19H39N5O3S/c1-16(2)27-14-13-23-9-7-18(8-10-23)22-19(20-3)21-15-17-5-11-24(12-6-17)28(4,25)26/h16-18H,5-15H2,1-4H3,(H2,20,21,22)
InChIKeyYEHMFTLDZURNSN-UHFFFAOYSA-N
XLogP0.71
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine (CID 109395748) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC(C)C)CC1.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The InChIKey is YEHMFTLDZURNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O3S/c1-16(2)27-14-13-23-9-7-18(8-10-23)22-19(20-3)21-15-17-5-11-24(12-6-17)28(4,25)26/h16-18H,5-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine has a molecular weight of 417.62 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 109395748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).