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

C18H29IN4O — CID 111600377

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(=O)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C18H28N4O.HI/c1-2-10-20-18(19)21-14-17(23)22-11-8-16(9-12-22)13-15-6-4-3-5-7-15;/h3-7,16H,2,8-14H2,1H3,(H3,19,20,21);1H
InChIKeyYYYYCUDTGNSTDE-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.40
Rot. Bonds6

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

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide (PubChem CID 111600377) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
PubChem CID111600377
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(=O)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C18H28N4O.HI/c1-2-10-20-18(19)21-14-17(23)22-11-8-16(9-12-22)13-15-6-4-3-5-7-15;/h3-7,16H,2,8-14H2,1H3,(H3,19,20,21);1H
InChIKeyYYYYCUDTGNSTDE-UHFFFAOYSA-N
XLogP2.40
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.40
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-(4-ethylphenyl)guanidine;hydroiodide
CID 111600393
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide
CID 111088896
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111749873
N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-methylpiperidine-1-carboximidamide
CID 111549361
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854
methyl 1-[N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111977381
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111749811
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
N-[2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111152410
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111978191

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide (CID 111600377) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/CC(=O)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide?
The InChIKey is YYYYCUDTGNSTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-2-10-20-18(19)21-14-17(23)22-11-8-16(9-12-22)13-15-6-4-3-5-7-15;/h3-7,16H,2,8-14H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.40, 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-propylguanidine;hydroiodide is sourced from PubChem (CID 111600377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).