2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide

C23H31IN4O — CID 111600393

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(=O)N2CCC(Cc3ccccc3)CC2)cc1.I
InChIInChI=1S/C23H30N4O.HI/c1-2-18-8-10-21(11-9-18)26-23(24)25-17-22(28)27-14-12-20(13-15-27)16-19-6-4-3-5-7-19;/h3-11,20H,2,12-17H2,1H3,(H3,24,25,26);1H
InChIKeyMIWWVLFVNGJLPN-UHFFFAOYSA-N
MW506.43 g/mol
LogP4.07
Rot. Bonds6

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide (PubChem CID 111600393) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
PubChem CID111600393
Molecular FormulaC23H31IN4O
Molecular Weight506.43 g/mol
Exact Mass506.15
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(=O)N2CCC(Cc3ccccc3)CC2)cc1.I
InChIInChI=1S/C23H30N4O.HI/c1-2-18-8-10-21(11-9-18)26-23(24)25-17-22(28)27-14-12-20(13-15-27)16-19-6-4-3-5-7-19;/h3-11,20H,2,12-17H2,1H3,(H3,24,25,26);1H
InChIKeyMIWWVLFVNGJLPN-UHFFFAOYSA-N
XLogP4.07
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
CID 111600377
N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-methylpiperidine-1-carboximidamide
CID 111549361
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)acetamide
CID 17380707
1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058321
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854
2-[[amino-(4-ethylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090956
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine
CID 111079047
methyl 1-[N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111977381
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide (CID 111600393) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CC(=O)N2CCC(Cc3ccccc3)CC2)cc1.I.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The InChIKey is MIWWVLFVNGJLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-2-18-8-10-21(11-9-18)26-23(24)25-17-22(28)27-14-12-20(13-15-27)16-19-6-4-3-5-7-19;/h3-11,20H,2,12-17H2,1H3,(H3,24,25,26);1H.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111600393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).