1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine

C27H37N5O — CID 111826528

IUPAC1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
SMILESC/N=C(\NCCCC(=O)N1CCc2ccccc2C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H37N5O/c1-28-27(30-25-14-17-31(18-15-25)20-22-8-3-2-4-9-22)29-16-7-12-26(33)32-19-13-23-10-5-6-11-24(23)21-32/h2-6,8-11,25H,7,12-21H2,1H3,(H2,28,29,30)
InChIKeyHHDWXQLSPJQPMS-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.18
Rot. Bonds7

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

1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine (PubChem CID 111826528) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
PubChem CID111826528
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
SMILESC/N=C(\NCCCC(=O)N1CCc2ccccc2C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H37N5O/c1-28-27(30-25-14-17-31(18-15-25)20-22-8-3-2-4-9-22)29-16-7-12-26(33)32-19-13-23-10-5-6-11-24(23)21-32/h2-6,8-11,25H,7,12-21H2,1H3,(H2,28,29,30)
InChIKeyHHDWXQLSPJQPMS-UHFFFAOYSA-N
XLogP3.18
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827235
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111831958
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111829687
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111830546
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474626
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine (CID 111826528) is 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine is C/N=C(\NCCCC(=O)N1CCc2ccccc2C1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine?
The InChIKey is HHDWXQLSPJQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-28-27(30-25-14-17-31(18-15-25)20-22-8-3-2-4-9-22)29-16-7-12-26(33)32-19-13-23-10-5-6-11-24(23)21-32/h2-6,8-11,25H,7,12-21H2,1H3,(H2,28,29,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine has a molecular weight of 447.63 g/mol, XLogP of 3.18, 7 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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine is sourced from PubChem (CID 111826528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).