1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine

C21H42N6 — CID 111830120

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCC1CN(C)CCN1C)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C21H42N6/c1-22-20(23-16-19-17-25(2)14-15-26(19)3)24-18-21(10-6-4-7-11-21)27-12-8-5-9-13-27/h19H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyDXHNYNJMYWOGTC-UHFFFAOYSA-N
MW378.61 g/mol
LogP1.59
Rot. Bonds5

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine

1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine (PubChem CID 111830120) has the molecular formula C21H42N6 and a molecular weight of 378.61 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
PubChem CID111830120
Molecular FormulaC21H42N6
Molecular Weight378.61 g/mol
Exact Mass378.35
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCC1CN(C)CCN1C)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C21H42N6/c1-22-20(23-16-19-17-25(2)14-15-26(19)3)24-18-21(10-6-4-7-11-21)27-12-8-5-9-13-27/h19H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyDXHNYNJMYWOGTC-UHFFFAOYSA-N
XLogP1.59
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 51.59
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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Related Compounds

1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111826885
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004488
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292506
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119131511
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292725
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111003183
1-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
1-(4-cyclohexylbutan-2-yl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 109482812
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995837

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine (CID 111830120) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine is C/N=C(\NCC1CN(C)CCN1C)NCC1(N2CCCCC2)CCCCC1.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
The InChIKey is DXHNYNJMYWOGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6/c1-22-20(23-16-19-17-25(2)14-15-26(19)3)24-18-21(10-6-4-7-11-21)27-12-8-5-9-13-27/h19H,4-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine has a molecular weight of 378.61 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111830120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).