1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

C20H35IN4O — CID 110964868

IUPAC1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2ccc(OC)cc2)CC1)NC(C)(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-20(2,3)23-19(21-4)22-14-16-10-12-24(13-11-16)15-17-6-8-18(25-5)9-7-17;/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyGAWTYMPBBRKHJS-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.49
Rot. Bonds5

About 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110964868) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110964868
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2ccc(OC)cc2)CC1)NC(C)(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-20(2,3)23-19(21-4)22-14-16-10-12-24(13-11-16)15-17-6-8-18(25-5)9-7-17;/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyGAWTYMPBBRKHJS-UHFFFAOYSA-N
XLogP3.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.49
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-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869
N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384283
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-tert-butyl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 110964870
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962715
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344965
1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111945438
1-[(2-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217398
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897372
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915565
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
ethyl 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 110964868) is 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC1CCN(Cc2ccc(OC)cc2)CC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GAWTYMPBBRKHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-20(2,3)23-19(21-4)22-14-16-10-12-24(13-11-16)15-17-6-8-18(25-5)9-7-17;/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110964868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).