1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide

C27H37IN6 — CID 110987029

IUPAC1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H36N6.HI/c1-4-28-27(30-24-15-17-32(18-16-24)20-23-11-7-5-8-12-23)29-19-26-21(2)31-33(22(26)3)25-13-9-6-10-14-25;/h5-14,24H,4,15-20H2,1-3H3,(H2,28,29,30);1H
InChIKeyOGVUUPMLDPISFW-UHFFFAOYSA-N
MW572.54 g/mol
LogP4.83
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 110987029) has the molecular formula C27H37IN6 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID110987029
Molecular FormulaC27H37IN6
Molecular Weight572.54 g/mol
Exact Mass572.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H36N6.HI/c1-4-28-27(30-24-15-17-32(18-16-24)20-23-11-7-5-8-12-23)29-19-26-21(2)31-33(22(26)3)25-13-9-6-10-14-25;/h5-14,24H,4,15-20H2,1-3H3,(H2,28,29,30);1H
InChIKeyOGVUUPMLDPISFW-UHFFFAOYSA-N
XLogP4.83
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019591
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 110987529
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 110986093
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 110985335
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708474
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 110954308

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide (CID 110987029) is 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OGVUUPMLDPISFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6.HI/c1-4-28-27(30-24-15-17-32(18-16-24)20-23-11-7-5-8-12-23)29-19-26-21(2)31-33(22(26)3)25-13-9-6-10-14-25;/h5-14,24H,4,15-20H2,1-3H3,(H2,28,29,30);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 572.54 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110987029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).