1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

C23H41IN6O — CID 111830185

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCN1C)NCC(c1ccc(OC)cc1)N1CCCCC1.I
InChIInChI=1S/C23H40N6O.HI/c1-24-23(25-16-20-18-27(2)14-15-28(20)3)26-17-22(29-12-6-5-7-13-29)19-8-10-21(30-4)11-9-19;/h8-11,20,22H,5-7,12-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyDDUOKAPWQCXJMM-UHFFFAOYSA-N
MW544.53 g/mol
LogP2.25
Rot. Bonds7

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111830185) has the molecular formula C23H41IN6O and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111830185
Molecular FormulaC23H41IN6O
Molecular Weight544.53 g/mol
Exact Mass544.24
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCN1C)NCC(c1ccc(OC)cc1)N1CCCCC1.I
InChIInChI=1S/C23H40N6O.HI/c1-24-23(25-16-20-18-27(2)14-15-28(20)3)26-17-22(29-12-6-5-7-13-29)19-8-10-21(30-4)11-9-19;/h8-11,20,22H,5-7,12-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyDDUOKAPWQCXJMM-UHFFFAOYSA-N
XLogP2.25
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 52.25
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-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111789406
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111292154
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827029
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765251
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111309004
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111310021
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111308827
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967386
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111309089
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309730

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111830185) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CN(C)CCN1C)NCC(c1ccc(OC)cc1)N1CCCCC1.I.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is DDUOKAPWQCXJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O.HI/c1-24-23(25-16-20-18-27(2)14-15-28(20)3)26-17-22(29-12-6-5-7-13-29)19-8-10-21(30-4)11-9-19;/h8-11,20,22H,5-7,12-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.53 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111830185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).