2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine

C25H42N6 — CID 111992813

IUPAC2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H42N6/c1-26-24(28-22-11-17-30(18-12-22)23-9-5-3-6-10-23)27-21-25(13-19-29(2)20-14-25)31-15-7-4-8-16-31/h3,5-6,9-10,22H,4,7-8,11-21H2,1-2H3,(H2,26,27,28)
InChIKeyKNHMWVFBMURPLD-UHFFFAOYSA-N
MW426.65 g/mol
LogP2.77
Rot. Bonds5

About 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine (PubChem CID 111992813) has the molecular formula C25H42N6 and a molecular weight of 426.65 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
PubChem CID111992813
Molecular FormulaC25H42N6
Molecular Weight426.65 g/mol
Exact Mass426.35
IUPAC Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H42N6/c1-26-24(28-22-11-17-30(18-12-22)23-9-5-3-6-10-23)27-21-25(13-19-29(2)20-14-25)31-15-7-4-8-16-31/h3,5-6,9-10,22H,4,7-8,11-21H2,1-2H3,(H2,26,27,28)
InChIKeyKNHMWVFBMURPLD-UHFFFAOYSA-N
XLogP2.77
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 52.77
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

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992733
1-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111497648
1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111990993
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948
ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994384
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995837
1-(3-ethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995977
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982456
1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111997289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine (CID 111992813) is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine?
The InChIKey is KNHMWVFBMURPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6/c1-26-24(28-22-11-17-30(18-12-22)23-9-5-3-6-10-23)27-21-25(13-19-29(2)20-14-25)31-15-7-4-8-16-31/h3,5-6,9-10,22H,4,7-8,11-21H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine?
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine has a molecular weight of 426.65 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111992813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).