2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine

C22H31N5 — CID 110967468

IUPAC2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1CN1CCCC(C)C1
InChIInChI=1S/C22H31N5/c1-18-8-7-13-27(16-18)17-20-10-4-3-9-19(20)14-25-22(23-2)26-15-21-11-5-6-12-24-21/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H2,23,25,26)
InChIKeyHEQUCWAKTOKIRQ-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.18
Rot. Bonds6

About 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine

2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110967468) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110967468
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1CN1CCCC(C)C1
InChIInChI=1S/C22H31N5/c1-18-8-7-13-27(16-18)17-20-10-4-3-9-19(20)14-25-22(23-2)26-15-21-11-5-6-12-24-21/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H2,23,25,26)
InChIKeyHEQUCWAKTOKIRQ-UHFFFAOYSA-N
XLogP3.18
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934314
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137541
N'-methyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207468
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968219
2-(3-methylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 108999232
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111373964
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192768
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111698954
1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758842
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407270
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193996

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine (CID 110967468) is 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine is C/N=C(\NCc1ccccn1)NCc1ccccc1CN1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is HEQUCWAKTOKIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-18-8-7-13-27(16-18)17-20-10-4-3-9-19(20)14-25-22(23-2)26-15-21-11-5-6-12-24-21/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 365.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110967468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).