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

C22H37N5O2S — CID 111318580

IUPAC2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H37N5O2S/c1-18(2)26-15-11-20(12-16-26)25-22(23-3)24-17-19-7-9-21(10-8-19)30(28,29)27-13-5-4-6-14-27/h7-10,18,20H,4-6,11-17H2,1-3H3,(H2,23,24,25)
InChIKeySKFHMCUZAUVNAL-UHFFFAOYSA-N
MW435.64 g/mol
LogP2.40
Rot. Bonds6

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

2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111318580) has the molecular formula C22H37N5O2S and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111318580
Molecular FormulaC22H37N5O2S
Molecular Weight435.64 g/mol
Exact Mass435.27
IUPAC Name2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H37N5O2S/c1-18(2)26-15-11-20(12-16-26)25-22(23-3)24-17-19-7-9-21(10-8-19)30(28,29)27-13-5-4-6-14-27/h7-10,18,20H,4-6,11-17H2,1-3H3,(H2,23,24,25)
InChIKeySKFHMCUZAUVNAL-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

2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317440
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018995
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111528923
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111141027
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317315
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789442
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111318580) is 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is SKFHMCUZAUVNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2S/c1-18(2)26-15-11-20(12-16-26)25-22(23-3)24-17-19-7-9-21(10-8-19)30(28,29)27-13-5-4-6-14-27/h7-10,18,20H,4-6,11-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[(4-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-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111318580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).