2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C24H35N5O — CID 111411199

IUPAC2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H35N5O/c1-25-24(26-14-4-8-18-29-17-7-3-9-23(29)30)27-19-21-10-12-22(13-11-21)20-28-15-5-2-6-16-28/h3,7,9-13,17H,2,4-6,8,14-16,18-20H2,1H3,(H2,25,26,27)
InChIKeyZMYJMMVJKBTEGE-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.98
Rot. Bonds9

About 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411199) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411199
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H35N5O/c1-25-24(26-14-4-8-18-29-17-7-3-9-23(29)30)27-19-21-10-12-22(13-11-21)20-28-15-5-2-6-16-28/h3,7,9-13,17H,2,4-6,8,14-16,18-20H2,1H3,(H2,25,26,27)
InChIKeyZMYJMMVJKBTEGE-UHFFFAOYSA-N
XLogP2.98
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412690
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394502
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
CID 90652688
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629404
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558694
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394561
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769039
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411199) is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCCCn1ccccc1=O)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is ZMYJMMVJKBTEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-25-24(26-14-4-8-18-29-17-7-3-9-23(29)30)27-19-21-10-12-22(13-11-21)20-28-15-5-2-6-16-28/h3,7,9-13,17H,2,4-6,8,14-16,18-20H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 409.58 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).