1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide

C24H35IN4O2 — CID 111794635

IUPAC1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC1CCCN(C)C1c1ccc(OC)cc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-25-24(26-16-18-7-5-9-22(15-18)30-4)27-17-20-8-6-14-28(2)23(20)19-10-12-21(29-3)13-11-19;/h5,7,9-13,15,20,23H,6,8,14,16-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyJYERFUUFAPRFIF-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.07
Rot. Bonds7

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

1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111794635) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111794635
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC1CCCN(C)C1c1ccc(OC)cc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-25-24(26-16-18-7-5-9-22(15-18)30-4)27-17-20-8-6-14-28(2)23(20)19-10-12-21(29-3)13-11-19;/h5,7,9-13,15,20,23H,6,8,14,16-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyJYERFUUFAPRFIF-UHFFFAOYSA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111794280
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876
3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637623
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250385
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111637728
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111814515
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637501

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111794635) is 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCC1CCCN(C)C1c1ccc(OC)cc1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JYERFUUFAPRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-25-24(26-16-18-7-5-9-22(15-18)30-4)27-17-20-8-6-14-28(2)23(20)19-10-12-21(29-3)13-11-19;/h5,7,9-13,15,20,23H,6,8,14,16-17H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111794635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).