1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

C17H26N4O — CID 111080445

IUPAC1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C17H26N4O/c1-13(2)11-19-17(18)20-12-14-6-8-15(9-7-14)21-10-4-3-5-16(21)22/h6-9,13H,3-5,10-12H2,1-2H3,(H3,18,19,20)
InChIKeyNAVKCPMRLORENW-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.26
Rot. Bonds5

About 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111080445) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID111080445
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C17H26N4O/c1-13(2)11-19-17(18)20-12-14-6-8-15(9-7-14)21-10-4-3-5-16(21)22/h6-9,13H,3-5,10-12H2,1-2H3,(H3,18,19,20)
InChIKeyNAVKCPMRLORENW-UHFFFAOYSA-N
XLogP2.26
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036513
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111080441
1-(1-methoxypropan-2-yl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036580
N-(2-methylpropyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18106043
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111087115
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080480
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
1-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080425
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (CID 111080445) is 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is CC(C)CN/C(N)=N/Cc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is NAVKCPMRLORENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13(2)11-19-17(18)20-12-14-6-8-15(9-7-14)21-10-4-3-5-16(21)22/h6-9,13H,3-5,10-12H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 302.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111080445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).