1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C16H31IN6 — CID 111318591

IUPAC1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1ccnc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H30N6.HI/c1-4-18-16(19-8-12-21-11-7-17-13-21)20-15-5-9-22(10-6-15)14(2)3;/h7,11,13-15H,4-6,8-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyOZXATNCHEHQDLD-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.93
Rot. Bonds6

About 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318591) has the molecular formula C16H31IN6 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318591
Molecular FormulaC16H31IN6
Molecular Weight434.37 g/mol
Exact Mass434.17
IUPAC Name1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1ccnc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H30N6.HI/c1-4-18-16(19-8-12-21-11-7-17-13-21)20-15-5-9-22(10-6-15)14(2)3;/h7,11,13-15H,4-6,8-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyOZXATNCHEHQDLD-UHFFFAOYSA-N
XLogP1.93
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.93
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-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 110991930
1-cyclohexyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 110958682
1-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 110991931
1-butan-2-yl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 110945365
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 111924989
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317137
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111318903
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318315
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316870
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318591) is 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCn1ccnc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is OZXATNCHEHQDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6.HI/c1-4-18-16(19-8-12-21-11-7-17-13-21)20-15-5-9-22(10-6-15)14(2)3;/h7,11,13-15H,4-6,8-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 1.93, 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-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).