1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H32IN5O — CID 111170748

IUPAC1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCc2ccc(OC)cc2)cn1.I
InChIInChI=1S/C21H31N5O.HI/c1-5-26(6-2)20-12-9-18(15-24-20)16-25-21(22-3)23-14-13-17-7-10-19(27-4)11-8-17;/h7-12,15H,5-6,13-14,16H2,1-4H3,(H2,22,23,25);1H
InChIKeyICQKBMYZXGREAB-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.46
Rot. Bonds9

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111170748) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111170748
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCc2ccc(OC)cc2)cn1.I
InChIInChI=1S/C21H31N5O.HI/c1-5-26(6-2)20-12-9-18(15-24-20)16-25-21(22-3)23-14-13-17-7-10-19(27-4)11-8-17;/h7-12,15H,5-6,13-14,16H2,1-4H3,(H2,22,23,25);1H
InChIKeyICQKBMYZXGREAB-UHFFFAOYSA-N
XLogP3.46
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.46
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-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170723
1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171081
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885063
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692427
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925665
tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887139
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170488
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111170748) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCN(CC)c1ccc(CN/C(=N/C)NCCc2ccc(OC)cc2)cn1.I.
What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ICQKBMYZXGREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-5-26(6-2)20-12-9-18(15-24-20)16-25-21(22-3)23-14-13-17-7-10-19(27-4)11-8-17;/h7-12,15H,5-6,13-14,16H2,1-4H3,(H2,22,23,25);1H.
What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111170748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).