2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C19H31IN4O3S — CID 119150974

IUPAC2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1CCOC1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-20-19(22-14-17-9-12-26-15-17)21-13-16-5-7-18(8-6-16)27(24,25)23-10-3-2-4-11-23;/h5-8,17H,2-4,9-15H2,1H3,(H2,20,21,22);1H
InChIKeyAWAXKUXPOMOGDO-UHFFFAOYSA-N
MW522.45 g/mol
LogP2.18
Rot. Bonds6

About 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 119150974) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID119150974
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC Name2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1CCOC1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-20-19(22-14-17-9-12-26-15-17)21-13-16-5-7-18(8-6-16)27(24,25)23-10-3-2-4-11-23;/h5-8,17H,2-4,9-15H2,1H3,(H2,20,21,22);1H
InChIKeyAWAXKUXPOMOGDO-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 52.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
4-(azepan-1-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
CID 55659470
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902388
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385780
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845420
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111392301
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 119150974) is 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1CCOC1.I.
What is the InChIKey of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AWAXKUXPOMOGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-20-19(22-14-17-9-12-26-15-17)21-13-16-5-7-18(8-6-16)27(24,25)23-10-3-2-4-11-23;/h5-8,17H,2-4,9-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119150974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).