2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine

C23H31N5O — CID 109375977

IUPAC2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)NCC1CC(=O)Nc2ccccc21
InChIInChI=1S/C23H31N5O/c1-4-24-23(26-16-21(28(2)3)17-10-6-5-7-11-17)25-15-18-14-22(29)27-20-13-9-8-12-19(18)20/h5-13,18,21H,4,14-16H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyLYEDNVOWOIOFMZ-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.97
Rot. Bonds7

About 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine

2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine (PubChem CID 109375977) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
PubChem CID109375977
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)NCC1CC(=O)Nc2ccccc21
InChIInChI=1S/C23H31N5O/c1-4-24-23(26-16-21(28(2)3)17-10-6-5-7-11-17)25-15-18-14-22(29)27-20-13-9-8-12-19(18)20/h5-13,18,21H,4,14-16H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyLYEDNVOWOIOFMZ-UHFFFAOYSA-N
XLogP2.97
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109376030
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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109375956
2-(2-methylpropyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823615
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
1-cycloheptyl-1-methyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]urea
CID 71977247
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408451
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412
2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine
CID 110954756

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine (CID 109375977) is 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine is CCN/C(=N\CC(c1ccccc1)N(C)C)NCC1CC(=O)Nc2ccccc21.
What is the InChIKey of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The InChIKey is LYEDNVOWOIOFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-4-24-23(26-16-21(28(2)3)17-10-6-5-7-11-17)25-15-18-14-22(29)27-20-13-9-8-12-19(18)20/h5-13,18,21H,4,14-16H2,1-3H3,(H,27,29)(H2,24,25,26).
What are the key properties of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine has a molecular weight of 393.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine is sourced from PubChem (CID 109375977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).