1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine

C25H33N5O — CID 110985452

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(\NCC(=O)N1CCCc2ccccc21)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N5O/c1-26-25(27-18-24(31)30-15-7-11-21-10-5-6-12-23(21)30)28-22-13-16-29(17-14-22)19-20-8-3-2-4-9-20/h2-6,8-10,12,22H,7,11,13-19H2,1H3,(H2,26,27,28)
InChIKeyFNHCUSNZSKVLGJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.80
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine (PubChem CID 110985452) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
PubChem CID110985452
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(\NCC(=O)N1CCCc2ccccc21)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N5O/c1-26-25(27-18-24(31)30-15-7-11-21-10-5-6-12-23(21)30)28-22-13-16-29(17-14-22)19-20-8-3-2-4-9-20/h2-6,8-10,12,22H,7,11,13-19H2,1H3,(H2,26,27,28)
InChIKeyFNHCUSNZSKVLGJ-UHFFFAOYSA-N
XLogP2.80
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.80
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'}

Analyze 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine with MolForge

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 109457400
ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327174
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 109459075
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915489
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 119150229
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387128
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243413
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553
1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111826528
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856429
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876608
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441773

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine (CID 110985452) is 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine is C/N=C(\NCC(=O)N1CCCc2ccccc21)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
The InChIKey is FNHCUSNZSKVLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-26-25(27-18-24(31)30-15-7-11-21-10-5-6-12-23(21)30)28-22-13-16-29(17-14-22)19-20-8-3-2-4-9-20/h2-6,8-10,12,22H,7,11,13-19H2,1H3,(H2,26,27,28).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine has a molecular weight of 419.57 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine is sourced from PubChem (CID 110985452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).