2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C21H35IN4O — CID 111789075

IUPAC2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2ccc(C)cc2)CC1)NCC1CCCO1.I
InChIInChI=1S/C21H34N4O.HI/c1-17-5-7-19(8-6-17)16-25-11-9-18(10-12-25)14-23-21(22-2)24-15-20-4-3-13-26-20;/h5-8,18,20H,3-4,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyDKDCUPQBZMSCID-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.17
Rot. Bonds6

About 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111789075) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111789075
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2ccc(C)cc2)CC1)NCC1CCCO1.I
InChIInChI=1S/C21H34N4O.HI/c1-17-5-7-19(8-6-17)16-25-11-9-18(10-12-25)14-23-21(22-2)24-15-20-4-3-13-26-20;/h5-8,18,20H,3-4,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyDKDCUPQBZMSCID-UHFFFAOYSA-N
XLogP3.17
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.17
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760930
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111138245
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136601
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760874
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139622
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136574
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138475
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789254
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138599
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111789075) is 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC1CCN(Cc2ccc(C)cc2)CC1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DKDCUPQBZMSCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-17-5-7-19(8-6-17)16-25-11-9-18(10-12-25)14-23-21(22-2)24-15-20-4-3-13-26-20;/h5-8,18,20H,3-4,9-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111789075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).