4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide

C22H38N6 — CID 109406440

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C22H38N6/c1-5-19-18(20(6-2)26(4)25-19)15-24-22(23-3)28-11-9-27(10-12-28)21-14-16-7-8-17(21)13-16/h16-17,21H,5-15H2,1-4H3,(H,23,24)
InChIKeySDRSPJCEOKMWGI-UHFFFAOYSA-N
MW386.59 g/mol
LogP2.43
Rot. Bonds5

About 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide

4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 109406440) has the molecular formula C22H38N6 and a molecular weight of 386.59 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID109406440
Molecular FormulaC22H38N6
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C22H38N6/c1-5-19-18(20(6-2)26(4)25-19)15-24-22(23-3)28-11-9-27(10-12-28)21-14-16-7-8-17(21)13-16/h16-17,21H,5-15H2,1-4H3,(H,23,24)
InChIKeySDRSPJCEOKMWGI-UHFFFAOYSA-N
XLogP2.43
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 52.43
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 109406440) is 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide is CCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is SDRSPJCEOKMWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6/c1-5-19-18(20(6-2)26(4)25-19)15-24-22(23-3)28-11-9-27(10-12-28)21-14-16-7-8-17(21)13-16/h16-17,21H,5-15H2,1-4H3,(H,23,24).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 386.59 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109406440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).