N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C20H34N4O2 — CID 111301419

IUPACN-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCC1CC2CCC1C2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H34N4O2/c1-21-20(22-7-6-17-14-15-4-5-16(17)13-15)24-10-8-23(9-11-24)19(25)18-3-2-12-26-18/h15-18H,2-14H2,1H3,(H,21,22)
InChIKeyBSNMWKWMDYZDBG-UHFFFAOYSA-N
MW362.52 g/mol
LogP1.71
Rot. Bonds4

About N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301419) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301419
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC NameN-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCC1CC2CCC1C2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H34N4O2/c1-21-20(22-7-6-17-14-15-4-5-16(17)13-15)24-10-8-23(9-11-24)19(25)18-3-2-12-26-18/h15-18H,2-14H2,1H3,(H,21,22)
InChIKeyBSNMWKWMDYZDBG-UHFFFAOYSA-N
XLogP1.71
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N'-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131756
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301419) is N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(/NCCC1CC2CCC1C2)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is BSNMWKWMDYZDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-21-20(22-7-6-17-14-15-4-5-16(17)13-15)24-10-8-23(9-11-24)19(25)18-3-2-12-26-18/h15-18H,2-14H2,1H3,(H,21,22).
What are the key properties of N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 362.52 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).