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

C24H40N6 — CID 111992733

IUPAC2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C24H40N6/c1-25-23(27-21-11-16-29(19-21)22-9-5-3-6-10-22)26-20-24(12-17-28(2)18-13-24)30-14-7-4-8-15-30/h3,5-6,9-10,21H,4,7-8,11-20H2,1-2H3,(H2,25,26,27)
InChIKeyCMYKBRORAFWZQU-UHFFFAOYSA-N
MW412.63 g/mol
LogP2.38
Rot. Bonds5

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

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111992733) has the molecular formula C24H40N6 and a molecular weight of 412.63 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111992733
Molecular FormulaC24H40N6
Molecular Weight412.63 g/mol
Exact Mass412.33
IUPAC Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C24H40N6/c1-25-23(27-21-11-16-29(19-21)22-9-5-3-6-10-22)26-20-24(12-17-28(2)18-13-24)30-14-7-4-8-15-30/h3,5-6,9-10,21H,4,7-8,11-20H2,1-2H3,(H2,25,26,27)
InChIKeyCMYKBRORAFWZQU-UHFFFAOYSA-N
XLogP2.38
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 52.38
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-phenylpiperidin-4-yl)guanidine
CID 111992813
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-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111497648
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995837
1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111990993
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910518
ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111992733) is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is CMYKBRORAFWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6/c1-25-23(27-21-11-16-29(19-21)22-9-5-3-6-10-22)26-20-24(12-17-28(2)18-13-24)30-14-7-4-8-15-30/h3,5-6,9-10,21H,4,7-8,11-20H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 412.63 g/mol, XLogP of 2.38, 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-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111992733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).