1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

C20H38N6O — CID 111567065

IUPAC1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCCN1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H38N6O/c1-3-25-10-5-8-18(25)16-23-20(21-2)22-9-11-24-12-14-26(15-13-24)19(27)17-6-4-7-17/h17-18H,3-16H2,1-2H3,(H2,21,22,23)
InChIKeyVEJLZPPUBJYZML-UHFFFAOYSA-N
MW378.57 g/mol
LogP0.58
Rot. Bonds7

About 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 111567065) has the molecular formula C20H38N6O and a molecular weight of 378.57 g/mol. Its IUPAC name is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID111567065
Molecular FormulaC20H38N6O
Molecular Weight378.57 g/mol
Exact Mass378.31
IUPAC Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCCN1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H38N6O/c1-3-25-10-5-8-18(25)16-23-20(21-2)22-9-11-24-12-14-26(15-13-24)19(27)17-6-4-7-17/h17-18H,3-16H2,1-2H3,(H2,21,22,23)
InChIKeyVEJLZPPUBJYZML-UHFFFAOYSA-N
XLogP0.58
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 50.58
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'}

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Related Compounds

tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111261502
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827108
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111261069
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839641
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine
CID 119160397
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111566967
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111583279
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567248
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111828674

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 111567065) is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCN1CCCC1CN/C(=N\C)NCCN1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is VEJLZPPUBJYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O/c1-3-25-10-5-8-18(25)16-23-20(21-2)22-9-11-24-12-14-26(15-13-24)19(27)17-6-4-7-17/h17-18H,3-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 378.57 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111567065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).