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

C21H33IN6 — CID 111317137

IUPAC1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H32N6.HI/c1-4-23-21(25-19-9-12-26(13-10-19)17(2)3)24-15-18-7-5-6-8-20(18)27-14-11-22-16-27;/h5-8,11,14,16-17,19H,4,9-10,12-13,15H2,1-3H3,(H2,23,24,25);1H
InChIKeyPZDZUZFLZGDBFY-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.42
Rot. Bonds6

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

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317137) has the molecular formula C21H33IN6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111317137
Molecular FormulaC21H33IN6
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H32N6.HI/c1-4-23-21(25-19-9-12-26(13-10-19)17(2)3)24-15-18-7-5-6-8-20(18)27-14-11-22-16-27;/h5-8,11,14,16-17,19H,4,9-10,12-13,15H2,1-3H3,(H2,23,24,25);1H
InChIKeyPZDZUZFLZGDBFY-UHFFFAOYSA-N
XLogP3.42
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.42
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

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910867
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319339
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317537
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110967209
1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318591
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317139
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795755
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111317513
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318386
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319072
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111317514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317137) is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccnc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is PZDZUZFLZGDBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.HI/c1-4-23-21(25-19-9-12-26(13-10-19)17(2)3)24-15-18-7-5-6-8-20(18)27-14-11-22-16-27;/h5-8,11,14,16-17,19H,4,9-10,12-13,15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).