1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine

C23H31N5O2S — CID 111345931

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCSCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-31-16-13-24-23(25-17-19-7-9-22(10-8-19)28(29)30)26-21-11-14-27(15-12-21)18-20-5-3-2-4-6-20/h2-10,21H,11-18H2,1H3,(H2,24,25,26)
InChIKeyJDJRPEOEXQEHAC-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.66
Rot. Bonds9

About 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111345931) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111345931
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCSCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-31-16-13-24-23(25-17-19-7-9-22(10-8-19)28(29)30)26-21-11-14-27(15-12-21)18-20-5-3-2-4-6-20/h2-10,21H,11-18H2,1H3,(H2,24,25,26)
InChIKeyJDJRPEOEXQEHAC-UHFFFAOYSA-N
XLogP3.66
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763730
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111495704
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111495703
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 110987035
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111540714
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111766716
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038863
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111542194
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111345931) is 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine is CSCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is JDJRPEOEXQEHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-31-16-13-24-23(25-17-19-7-9-22(10-8-19)28(29)30)26-21-11-14-27(15-12-21)18-20-5-3-2-4-6-20/h2-10,21H,11-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 441.60 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111345931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).