1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H35IN6 — CID 111849716

IUPAC1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCN1CCCCCC1.I
InChIInChI=1S/C22H34N6.HI/c1-2-23-22(24-13-17-27-14-7-3-4-8-15-27)25-18-20-10-5-6-11-21(20)19-28-16-9-12-26-28;/h5-6,9-12,16H,2-4,7-8,13-15,17-19H2,1H3,(H2,23,24,25);1H
InChIKeyOPXKTEDVPGRRQZ-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.48
Rot. Bonds8

About 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111849716) has the molecular formula C22H35IN6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111849716
Molecular FormulaC22H35IN6
Molecular Weight510.47 g/mol
Exact Mass510.20
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCN1CCCCCC1.I
InChIInChI=1S/C22H34N6.HI/c1-2-23-22(24-13-17-27-14-7-3-4-8-15-27)25-18-20-10-5-6-11-21(20)19-28-16-9-12-26-28;/h5-6,9-12,16H,2-4,7-8,13-15,17-19H2,1H3,(H2,23,24,25);1H
InChIKeyOPXKTEDVPGRRQZ-UHFFFAOYSA-N
XLogP3.48
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.48
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-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416408
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
1-ethyl-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851523
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851510
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849615
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906434
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111849716) is 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OPXKTEDVPGRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.HI/c1-2-23-22(24-13-17-27-14-7-3-4-8-15-27)25-18-20-10-5-6-11-21(20)19-28-16-9-12-26-28;/h5-6,9-12,16H,2-4,7-8,13-15,17-19H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111849716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).