1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide

C22H40IN5O2 — CID 109387238

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)CN(C)C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H39N5O2.HI/c1-22(2,16-26(4)5)15-24-21(23-3)25-17-8-10-27(11-9-17)18-12-19(28-6)14-20(13-18)29-7;/h12-14,17H,8-11,15-16H2,1-7H3,(H2,23,24,25);1H
InChIKeyNDCKTJHKGYWARS-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.04
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 109387238) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
PubChem CID109387238
Molecular FormulaC22H40IN5O2
Molecular Weight533.50 g/mol
Exact Mass533.22
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)CN(C)C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H39N5O2.HI/c1-22(2,16-26(4)5)15-24-21(23-3)25-17-8-10-27(11-9-17)18-12-19(28-6)14-20(13-18)29-7;/h12-14,17H,8-11,15-16H2,1-7H3,(H2,23,24,25);1H
InChIKeyNDCKTJHKGYWARS-UHFFFAOYSA-N
XLogP3.04
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.04
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

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109387824
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911017
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109387324
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 109388046
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 109387057
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 109388704

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide (CID 109387238) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)(C)CN(C)C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is NDCKTJHKGYWARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-22(2,16-26(4)5)15-24-21(23-3)25-17-8-10-27(11-9-17)18-12-19(28-6)14-20(13-18)29-7;/h12-14,17H,8-11,15-16H2,1-7H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109387238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).