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

C21H37N5O — CID 111567069

IUPAC1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCCN1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H37N5O/c1-22-21(23-11-10-18-6-3-2-4-7-18)24-12-13-25-14-16-26(17-15-25)20(27)19-8-5-9-19/h6,19H,2-5,7-17H2,1H3,(H2,22,23,24)
InChIKeyQPLBRDKYUDALLG-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.99
Rot. Bonds7

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

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (PubChem CID 111567069) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
PubChem CID111567069
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCCN1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H37N5O/c1-22-21(23-11-10-18-6-3-2-4-7-18)24-12-13-25-14-16-26(17-15-25)20(27)19-8-5-9-19/h6,19H,2-5,7-17H2,1H3,(H2,22,23,24)
InChIKeyQPLBRDKYUDALLG-UHFFFAOYSA-N
XLogP1.99
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]methanone
CID 113073170
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111567387
1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111209605
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111566997
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-[(2-chlorophenyl)methyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567394
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111567073
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111835706
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839641
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146208
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (CID 111567069) is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is C/N=C(\NCCC1=CCCCC1)NCCN1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The InChIKey is QPLBRDKYUDALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-22-21(23-11-10-18-6-3-2-4-7-18)24-12-13-25-14-16-26(17-15-25)20(27)19-8-5-9-19/h6,19H,2-5,7-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine has a molecular weight of 375.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111567069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).