1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C18H30FIN4 — CID 111318039

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H29FN4.HI/c1-4-20-18(21-13-15-6-5-7-16(19)12-15)22-17-8-10-23(11-9-17)14(2)3;/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyNBPOJLRHNAYBPP-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.37
Rot. Bonds5

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318039) has the molecular formula C18H30FIN4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318039
Molecular FormulaC18H30FIN4
Molecular Weight448.37 g/mol
Exact Mass448.15
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H29FN4.HI/c1-4-20-18(21-13-15-6-5-7-16(19)12-15)22-17-8-10-23(11-9-17)14(2)3;/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyNBPOJLRHNAYBPP-UHFFFAOYSA-N
XLogP3.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.37
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-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318929
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318069
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111833433
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111317349
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795640
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316281
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995400

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318039) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is NBPOJLRHNAYBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4.HI/c1-4-20-18(21-13-15-6-5-7-16(19)12-15)22-17-8-10-23(11-9-17)14(2)3;/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).