1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine

C23H37N5O — CID 111839001

IUPAC1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C23H37N5O/c1-3-24-23(26-18-21-11-5-4-8-19(21)2)25-12-13-27-14-16-28(17-15-27)22(29)20-9-6-7-10-20/h4-5,8,11,20H,3,6-7,9-10,12-18H2,1-2H3,(H2,24,25,26)
InChIKeyMGMZMTGDYGNRDP-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.38
Rot. Bonds7

About 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine

1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 111839001) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
PubChem CID111839001
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C23H37N5O/c1-3-24-23(26-18-21-11-5-4-8-19(21)2)25-12-13-27-14-16-28(17-15-27)22(29)20-9-6-7-10-20/h4-5,8,11,20H,3,6-7,9-10,12-18H2,1-2H3,(H2,24,25,26)
InChIKeyMGMZMTGDYGNRDP-UHFFFAOYSA-N
XLogP2.38
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.38
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-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111358982
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429802
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111937577
4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111567078
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111567278
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111359007
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360982
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-hexylguanidine
CID 111567285
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine (CID 111839001) is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1C)NCCN1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is MGMZMTGDYGNRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-3-24-23(26-18-21-11-5-4-8-19(21)2)25-12-13-27-14-16-28(17-15-27)22(29)20-9-6-7-10-20/h4-5,8,11,20H,3,6-7,9-10,12-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 399.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111839001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).