3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C24H42IN5O — CID 111497584

IUPAC3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C24H41N5O.HI/c1-5-25-23(28(3)19-21-11-7-8-12-22(21)30-4)26-20-24(13-17-27(2)18-14-24)29-15-9-6-10-16-29;/h7-8,11-12H,5-6,9-10,13-20H2,1-4H3,(H,25,26);1H
InChIKeyVIOGJXBWUPFCND-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.66
Rot. Bonds7

About 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111497584) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111497584
Molecular FormulaC24H42IN5O
Molecular Weight543.54 g/mol
Exact Mass543.24
IUPAC Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C24H41N5O.HI/c1-5-25-23(28(3)19-21-11-7-8-12-22(21)30-4)26-20-24(13-17-27(2)18-14-24)29-15-9-6-10-16-29;/h7-8,11-12H,5-6,9-10,13-20H2,1-4H3,(H,25,26);1H
InChIKeyVIOGJXBWUPFCND-UHFFFAOYSA-N
XLogP3.66
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
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

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497797
3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111497808
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281369
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988670
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111282651
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281328
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111281794
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281518
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111497584) is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VIOGJXBWUPFCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-5-25-23(28(3)19-21-11-7-8-12-22(21)30-4)26-20-24(13-17-27(2)18-14-24)29-15-9-6-10-16-29;/h7-8,11-12H,5-6,9-10,13-20H2,1-4H3,(H,25,26);1H.
What are the key properties of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111497584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).