2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C22H37N5O2S — CID 111317440

IUPAC2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H37N5O2S/c1-18(2)26-14-10-20(11-15-26)25-22(23-3)24-17-19-8-7-9-21(16-19)30(28,29)27-12-5-4-6-13-27/h7-9,16,18,20H,4-6,10-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyANVHESZUYALPRL-UHFFFAOYSA-N
MW435.64 g/mol
LogP2.40
Rot. Bonds6

About 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111317440) has the molecular formula C22H37N5O2S and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111317440
Molecular FormulaC22H37N5O2S
Molecular Weight435.64 g/mol
Exact Mass435.27
IUPAC Name2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H37N5O2S/c1-18(2)26-14-10-20(11-15-26)25-22(23-3)24-17-19-8-7-9-21(16-19)30(28,29)27-12-5-4-6-13-27/h7-9,16,18,20H,4-6,10-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyANVHESZUYALPRL-UHFFFAOYSA-N
XLogP2.40
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 52.40
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-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318580
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111142887
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318207
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845370
1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151667
3-methyl-N-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111317198
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018995
1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111896985
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351188
2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111317440) is 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is ANVHESZUYALPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2S/c1-18(2)26-14-10-20(11-15-26)25-22(23-3)24-17-19-8-7-9-21(16-19)30(28,29)27-12-5-4-6-13-27/h7-9,16,18,20H,4-6,10-15,17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 435.64 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111317440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).