1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C19H30IN5 — CID 111761600

IUPAC1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cc(C)cn1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-4-20-19(21-12-13-24-15-16(2)14-22-24)23-17(3)10-11-18-8-6-5-7-9-18;/h5-9,14-15,17H,4,10-13H2,1-3H3,(H2,20,21,23);1H
InChIKeyRZNSYJCVQIJYRL-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.39
Rot. Bonds8

About 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111761600) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111761600
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cc(C)cn1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-4-20-19(21-12-13-24-15-16(2)14-22-24)23-17(3)10-11-18-8-6-5-7-9-18;/h5-9,14-15,17H,4,10-13H2,1-3H3,(H2,20,21,23);1H
InChIKeyRZNSYJCVQIJYRL-UHFFFAOYSA-N
XLogP3.39
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.39
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-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111762856
(2S)-N-[2-(4-methylpyrazol-1-yl)ethyl]-4-phenylbutan-2-amine
CID 95607721
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111204333
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172842
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125112
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111237392
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172193

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111761600) is 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCn1cc(C)cn1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is RZNSYJCVQIJYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-4-20-19(21-12-13-24-15-16(2)14-22-24)23-17(3)10-11-18-8-6-5-7-9-18;/h5-9,14-15,17H,4,10-13H2,1-3H3,(H2,20,21,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111761600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).