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

C20H35IN4O2 — CID 111794280

IUPAC1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C)C1c1ccc(OC)cc1)NC(C)COC.I
InChIInChI=1S/C20H34N4O2.HI/c1-15(14-25-4)23-20(21-2)22-13-17-7-6-12-24(3)19(17)16-8-10-18(26-5)11-9-16;/h8-11,15,17,19H,6-7,12-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyTYDCBAADAJDQQP-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.90
Rot. Bonds7

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

1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111794280) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111794280
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C)C1c1ccc(OC)cc1)NC(C)COC.I
InChIInChI=1S/C20H34N4O2.HI/c1-15(14-25-4)23-20(21-2)22-13-17-7-6-12-24(3)19(17)16-8-10-18(26-5)11-9-16;/h8-11,15,17,19H,6-7,12-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyTYDCBAADAJDQQP-UHFFFAOYSA-N
XLogP2.90
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.90
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-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111794635
2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine
CID 111791909
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111814515
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
2-ethylsulfonyl-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
CID 86954891
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 109478070
N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]piperidine-4-carboxamide
CID 124687962
1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]pyrazole-3-carboxamide
CID 86954875
2-(3-acetylphenoxy)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propanamide
CID 86954979
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111773928

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111794280) is 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCC1CCCN(C)C1c1ccc(OC)cc1)NC(C)COC.I.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is TYDCBAADAJDQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-15(14-25-4)23-20(21-2)22-13-17-7-6-12-24(3)19(17)16-8-10-18(26-5)11-9-16;/h8-11,15,17,19H,6-7,12-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111794280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).