1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine

C23H32N4O2 — CID 111977421

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NC(C)c1ccc(C)o1
InChIInChI=1S/C23H32N4O2/c1-17-9-10-21(29-17)18(2)26-23(24-3)25-16-22(28)27-13-11-20(12-14-27)15-19-7-5-4-6-8-19/h4-10,18,20H,11-16H2,1-3H3,(H2,24,25,26)
InChIKeyRWOMZWGFTSGKKE-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.30
Rot. Bonds6

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine (PubChem CID 111977421) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
PubChem CID111977421
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NC(C)c1ccc(C)o1
InChIInChI=1S/C23H32N4O2/c1-17-9-10-21(29-17)18(2)26-23(24-3)25-16-22(28)27-13-11-20(12-14-27)15-19-7-5-4-6-8-19/h4-10,18,20H,11-16H2,1-3H3,(H2,24,25,26)
InChIKeyRWOMZWGFTSGKKE-UHFFFAOYSA-N
XLogP3.30
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.30
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'}

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Related Compounds

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111977262
1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111749720
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-(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]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111977577
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]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 111978135
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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111749859
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111978019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine (CID 111977421) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine is C/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NC(C)c1ccc(C)o1.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
The InChIKey is RWOMZWGFTSGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-9-10-21(29-17)18(2)26-23(24-3)25-16-22(28)27-13-11-20(12-14-27)15-19-7-5-4-6-8-19/h4-10,18,20H,11-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine is sourced from PubChem (CID 111977421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).