1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C24H34FIN4O — CID 111548868

IUPAC1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H33FN4O.HI/c1-3-26-24(27-17-20-10-11-23(30-4-2)22(25)16-20)28-21-12-14-29(15-13-21)18-19-8-6-5-7-9-19;/h5-11,16,21H,3-4,12-15,17-18H2,1-2H3,(H2,26,27,28);1H
InChIKeyMZAKOUGAMJZGRI-UHFFFAOYSA-N
MW540.47 g/mol
LogP4.56
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111548868) has the molecular formula C24H34FIN4O and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111548868
Molecular FormulaC24H34FIN4O
Molecular Weight540.47 g/mol
Exact Mass540.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H33FN4O.HI/c1-3-26-24(27-17-20-10-11-23(30-4-2)22(25)16-20)28-21-12-14-29(15-13-21)18-19-8-6-5-7-9-19;/h5-11,16,21H,3-4,12-15,17-18H2,1-2H3,(H2,26,27,28);1H
InChIKeyMZAKOUGAMJZGRI-UHFFFAOYSA-N
XLogP4.56
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 54.56
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110985956
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992403
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
1-(1-benzylpiperidin-4-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110985417
2-[3-[[[ethylamino-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991952
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110986021
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111548868) is 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(F)c1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MZAKOUGAMJZGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O.HI/c1-3-26-24(27-17-20-10-11-23(30-4-2)22(25)16-20)28-21-12-14-29(15-13-21)18-19-8-6-5-7-9-19;/h5-11,16,21H,3-4,12-15,17-18H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111548868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).