2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

C20H32IN5O — CID 111256920

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)NC1CCC(C)CC1.I
InChIInChI=1S/C20H31N5O.HI/c1-15-3-7-17(8-4-15)24-20(21-2)23-13-16-5-9-18(10-6-16)25-12-11-22-19(26)14-25;/h5-6,9-10,15,17H,3-4,7-8,11-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyHPDDKJIPEIFLJR-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.48
Rot. Bonds4

About 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111256920) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111256920
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)NC1CCC(C)CC1.I
InChIInChI=1S/C20H31N5O.HI/c1-15-3-7-17(8-4-15)24-20(21-2)23-13-16-5-9-18(10-6-16)25-12-11-22-19(26)14-25;/h5-6,9-10,15,17H,3-4,7-8,11-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyHPDDKJIPEIFLJR-UHFFFAOYSA-N
XLogP2.48
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-3-(4-methylcyclohexyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111256333
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-(2,2-diphenylethyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111356831
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111396942
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268306
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 109469049
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111277607
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677365

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111256920) is 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)NC1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HPDDKJIPEIFLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-15-3-7-17(8-4-15)24-20(21-2)23-13-16-5-9-18(10-6-16)25-12-11-22-19(26)14-25;/h5-6,9-10,15,17H,3-4,7-8,11-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111256920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).