2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C23H30N6O — CID 111913637

IUPAC2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccnc(N2CCCCC2)c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C23H30N6O/c1-24-23(27-19-15-22(30)29(17-19)20-8-4-2-5-9-20)26-16-18-10-11-25-21(14-18)28-12-6-3-7-13-28/h2,4-5,8-11,14,19H,3,6-7,12-13,15-17H2,1H3,(H2,24,26,27)
InChIKeyTXKKZRKDFYDDMG-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.54
Rot. Bonds5

About 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111913637) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111913637
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccnc(N2CCCCC2)c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C23H30N6O/c1-24-23(27-19-15-22(30)29(17-19)20-8-4-2-5-9-20)26-16-18-10-11-25-21(14-18)28-12-6-3-7-13-28/h2,4-5,8-11,14,19H,3,6-7,12-13,15-17H2,1H3,(H2,24,26,27)
InChIKeyTXKKZRKDFYDDMG-UHFFFAOYSA-N
XLogP2.54
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.54
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-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924358
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111994782
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913393
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111996464
2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913528
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992064
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111996137
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913144
ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765844
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994872

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111913637) is 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCc1ccnc(N2CCCCC2)c1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is TXKKZRKDFYDDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-24-23(27-19-15-22(30)29(17-19)20-8-4-2-5-9-20)26-16-18-10-11-25-21(14-18)28-12-6-3-7-13-28/h2,4-5,8-11,14,19H,3,6-7,12-13,15-17H2,1H3,(H2,24,26,27).
What are the key properties of 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111913637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).