1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C20H34N4O2S — CID 111072449

IUPAC1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H34N4O2S/c1-16(2)7-6-8-17(3)23-20(21)22-15-18-9-11-19(12-10-18)27(25,26)24-13-4-5-14-24/h9-12,16-17H,4-8,13-15H2,1-3H3,(H3,21,22,23)
InChIKeyUTBIDNVGRXRSOS-UHFFFAOYSA-N
MW394.59 g/mol
LogP3.09
Rot. Bonds9

About 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111072449) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111072449
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H34N4O2S/c1-16(2)7-6-8-17(3)23-20(21)22-15-18-9-11-19(12-10-18)27(25,26)24-13-4-5-14-24/h9-12,16-17H,4-8,13-15H2,1-3H3,(H3,21,22,23)
InChIKeyUTBIDNVGRXRSOS-UHFFFAOYSA-N
XLogP3.09
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxypropan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072498
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111059257
1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111066714
2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111066708
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033501
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
1-(2-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072419

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111072449) is 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is CC(C)CCCC(C)N/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is UTBIDNVGRXRSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-16(2)7-6-8-17(3)23-20(21)22-15-18-9-11-19(12-10-18)27(25,26)24-13-4-5-14-24/h9-12,16-17H,4-8,13-15H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 394.59 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111072449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).