3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C20H30IN5O — CID 111274762

IUPAC3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccnc2N(C)C)cc1.I
InChIInChI=1S/C20H29N5O.HI/c1-6-26-18-11-9-16(10-12-18)15-25(5)20(21-2)23-14-17-8-7-13-22-19(17)24(3)4;/h7-13H,6,14-15H2,1-5H3,(H,21,23);1H
InChIKeyKCPRSEKVKTVKLN-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.37
Rot. Bonds7

About 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111274762) has the molecular formula C20H30IN5O and a molecular weight of 483.40 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111274762
Molecular FormulaC20H30IN5O
Molecular Weight483.40 g/mol
Exact Mass483.15
IUPAC Name3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccnc2N(C)C)cc1.I
InChIInChI=1S/C20H29N5O.HI/c1-6-26-18-11-9-16(10-12-18)15-25(5)20(21-2)23-14-17-8-7-13-22-19(17)24(3)4;/h7-13H,6,14-15H2,1-5H3,(H,21,23);1H
InChIKeyKCPRSEKVKTVKLN-UHFFFAOYSA-N
XLogP3.37
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.37
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

1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293586
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 110950380
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294464
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111274721
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275454
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275452
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111275216

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111274762) is 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N\C)NCc2cccnc2N(C)C)cc1.I.
What is the InChIKey of 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is KCPRSEKVKTVKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.HI/c1-6-26-18-11-9-16(10-12-18)15-25(5)20(21-2)23-14-17-8-7-13-22-19(17)24(3)4;/h7-13H,6,14-15H2,1-5H3,(H,21,23);1H.
What are the key properties of 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111274762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).