1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C20H38N6 — CID 111951967

IUPAC1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C20H38N6/c1-8-21-19(22-13-18-16(3)24-26(7)17(18)4)23-14-20(25(5)6)11-9-10-15(2)12-20/h15H,8-14H2,1-7H3,(H2,21,22,23)
InChIKeySIYRCKPVCPYTMK-UHFFFAOYSA-N
MW362.57 g/mol
LogP2.60
Rot. Bonds6

About 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111951967) has the molecular formula C20H38N6 and a molecular weight of 362.57 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111951967
Molecular FormulaC20H38N6
Molecular Weight362.57 g/mol
Exact Mass362.32
IUPAC Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C20H38N6/c1-8-21-19(22-13-18-16(3)24-26(7)17(18)4)23-14-20(25(5)6)11-9-10-15(2)12-20/h15H,8-14H2,1-7H3,(H2,21,22,23)
InChIKeySIYRCKPVCPYTMK-UHFFFAOYSA-N
XLogP2.60
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111951967) is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC1(N(C)C)CCCC(C)C1.
What is the InChIKey of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is SIYRCKPVCPYTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6/c1-8-21-19(22-13-18-16(3)24-26(7)17(18)4)23-14-20(25(5)6)11-9-10-15(2)12-20/h15H,8-14H2,1-7H3,(H2,21,22,23).
What are the key properties of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 362.57 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111951967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).