1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide

C18H31IN4O — CID 111881548

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC1CCN(C)CC1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-23-17-8-6-5-7-16(17)14-21-18(19-2)20-13-15-9-11-22(3)12-10-15;/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUVKUCCJAXGCAQZ-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.71
Rot. Bonds6

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111881548) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111881548
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC1CCN(C)CC1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-23-17-8-6-5-7-16(17)14-21-18(19-2)20-13-15-9-11-22(3)12-10-15;/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUVKUCCJAXGCAQZ-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tert-butyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111880844
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111880796
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982544
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111881457
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982545
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881579
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111564178
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111577118
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111576817
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111881548) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCC1CCN(C)CC1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UVKUCCJAXGCAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-23-17-8-6-5-7-16(17)14-21-18(19-2)20-13-15-9-11-22(3)12-10-15;/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111881548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).