2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

C22H29IN4O — CID 109376030

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC1CC(=O)Nc2ccccc21.I
InChIInChI=1S/C22H28N4O.HI/c1-4-23-22(24-13-17-10-9-15(2)11-16(17)3)25-14-18-12-21(27)26-20-8-6-5-7-19(18)20;/h5-11,18H,4,12-14H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyIDQQJTNTGJJDLW-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.10
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109376030) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109376030
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC1CC(=O)Nc2ccccc21.I
InChIInChI=1S/C22H28N4O.HI/c1-4-23-22(24-13-17-10-9-15(2)11-16(17)3)25-14-18-12-21(27)26-20-8-6-5-7-19(18)20;/h5-11,18H,4,12-14H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyIDQQJTNTGJJDLW-UHFFFAOYSA-N
XLogP4.10
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 109375977
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109375956
1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 109376043
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109375898
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 109376035
1-[4-[[[ethylamino-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 109375951
3-ethyl-1,1-dimethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 86780927
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109375936

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (CID 109376030) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCC1CC(=O)Nc2ccccc21.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IDQQJTNTGJJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-4-23-22(24-13-17-10-9-15(2)11-16(17)3)25-14-18-12-21(27)26-20-8-6-5-7-19(18)20;/h5-11,18H,4,12-14H2,1-3H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109376030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).