2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C20H32IN7 — CID 111706834

IUPAC2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCC(C)CC2)cc1)NCc1ncnn1C.I
InChIInChI=1S/C20H31N7.HI/c1-16-8-10-27(11-9-16)14-18-6-4-17(5-7-18)12-22-20(21-2)23-13-19-24-15-25-26(19)3;/h4-7,15-16H,8-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyMVQYJHQMQNMLRK-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.53
Rot. Bonds6

About 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706834) has the molecular formula C20H32IN7 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111706834
Molecular FormulaC20H32IN7
Molecular Weight497.43 g/mol
Exact Mass497.18
IUPAC Name2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCC(C)CC2)cc1)NCc1ncnn1C.I
InChIInChI=1S/C20H31N7.HI/c1-16-8-10-27(11-9-16)14-18-6-4-17(5-7-18)12-22-20(21-2)23-13-19-24-15-25-26(19)3;/h4-7,15-16H,8-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyMVQYJHQMQNMLRK-UHFFFAOYSA-N
XLogP2.53
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523164
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111707014
2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708213
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393970
1-tert-butyl-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967388
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705045
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111707333
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706843
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707431
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394278
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111705139
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318699

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706834) is 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCC(C)CC2)cc1)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MVQYJHQMQNMLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.HI/c1-16-8-10-27(11-9-16)14-18-6-4-17(5-7-18)12-22-20(21-2)23-13-19-24-15-25-26(19)3;/h4-7,15-16H,8-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).