1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine

C22H39N5O — CID 119160397

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCN(C(=O)C2CCC2)CC1)NC1CCC2CCCC2C1
InChIInChI=1S/C22H39N5O/c1-23-22(25-20-9-8-17-4-2-7-19(17)16-20)24-10-11-26-12-14-27(15-13-26)21(28)18-5-3-6-18/h17-20H,2-16H2,1H3,(H2,23,24,25)
InChIKeyJVTGEHFEARFILB-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.06
Rot. Bonds5

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine (PubChem CID 119160397) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine
PubChem CID119160397
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCN(C(=O)C2CCC2)CC1)NC1CCC2CCCC2C1
InChIInChI=1S/C22H39N5O/c1-23-22(25-20-9-8-17-4-2-7-19(17)16-20)24-10-11-26-12-14-27(15-13-26)21(28)18-5-3-6-18/h17-20H,2-16H2,1H3,(H2,23,24,25)
InChIKeyJVTGEHFEARFILB-UHFFFAOYSA-N
XLogP2.06
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.06
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'}

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827108
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111567310
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 119134110
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111567065
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111828674
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111567069
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839641
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]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111567387
1-[(2-chlorophenyl)methyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567394
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119134151
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111567073

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine?
The IUPAC name of 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) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine is C/N=C(\NCCN1CCN(C(=O)C2CCC2)CC1)NC1CCC2CCCC2C1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine?
The InChIKey is JVTGEHFEARFILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-23-22(25-20-9-8-17-4-2-7-19(17)16-20)24-10-11-26-12-14-27(15-13-26)21(28)18-5-3-6-18/h17-20H,2-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine has a molecular weight of 389.59 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 119160397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).