1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C22H36IN5O2 — CID 111835706

IUPAC1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)C2CCCC2)CC1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H35N5O2.HI/c1-23-22(25-17-18-7-9-20(29-2)10-8-18)24-11-12-26-13-15-27(16-14-26)21(28)19-5-3-4-6-19;/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyCYSXIBMINQNGEJ-UHFFFAOYSA-N
MW529.47 g/mol
LogP2.31
Rot. Bonds7

About 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111835706) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111835706
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)C2CCCC2)CC1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H35N5O2.HI/c1-23-22(25-17-18-7-9-20(29-2)10-8-18)24-11-12-26-13-15-27(16-14-26)21(28)19-5-3-4-6-19;/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyCYSXIBMINQNGEJ-UHFFFAOYSA-N
XLogP2.31
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 75420879
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111183695
1-[(2-chlorophenyl)methyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567394
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416275
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250630
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111567073
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111839786
N-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145605
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111567069

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111835706) is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCN(C(=O)C2CCCC2)CC1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CYSXIBMINQNGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-23-22(25-17-18-7-9-20(29-2)10-8-18)24-11-12-26-13-15-27(16-14-26)21(28)19-5-3-4-6-19;/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111835706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).