1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine

C23H30N4O — CID 111749720

IUPAC1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C23H30N4O/c1-24-23(25-17-21-10-6-3-7-11-21)26-18-22(28)27-14-12-20(13-15-27)16-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3,(H2,24,25,26)
InChIKeyCKALXMCCYIKION-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.83
Rot. Bonds6

About 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine

1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine (PubChem CID 111749720) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
PubChem CID111749720
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C23H30N4O/c1-24-23(25-17-21-10-6-3-7-11-21)26-18-22(28)27-14-12-20(13-15-27)16-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3,(H2,24,25,26)
InChIKeyCKALXMCCYIKION-UHFFFAOYSA-N
XLogP2.83
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.83
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

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749827
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111749873
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111749859
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111977577
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111977262
tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111978652
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111749969
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111749975
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111749796
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 111978135
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111977421

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine (CID 111749720) is 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine is C/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine?
The InChIKey is CKALXMCCYIKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-24-23(25-17-21-10-6-3-7-11-21)26-18-22(28)27-14-12-20(13-15-27)16-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine?
1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine has a molecular weight of 378.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine is sourced from PubChem (CID 111749720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).