1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide

C20H30IN5O — CID 110957013

IUPAC1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC1CCCCC1.I
InChIInChI=1S/C20H29N5O.HI/c1-3-21-20(23-16-7-5-4-6-8-16)22-15-17-13-14-25(24-17)18-9-11-19(26-2)12-10-18;/h9-14,16H,3-8,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyRQHFNNRHYHLAEJ-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.89
Rot. Bonds6

About 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide

1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110957013) has the molecular formula C20H30IN5O and a molecular weight of 483.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
PubChem CID110957013
Molecular FormulaC20H30IN5O
Molecular Weight483.40 g/mol
Exact Mass483.15
IUPAC Name1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC1CCCCC1.I
InChIInChI=1S/C20H29N5O.HI/c1-3-21-20(23-16-7-5-4-6-8-16)22-15-17-13-14-25(24-17)18-9-11-19(26-2)12-10-18;/h9-14,16H,3-8,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyRQHFNNRHYHLAEJ-UHFFFAOYSA-N
XLogP3.89
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.89
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111141442
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111141443
N-[2-[[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927075
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000418
1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 110917611
(3R)-N-ethyl-3-hydroxy-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550922
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643149
1-ethyl-3-(furan-2-ylmethyl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 110937213
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460561
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932343
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111353695
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970692

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide (CID 110957013) is 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is RQHFNNRHYHLAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.HI/c1-3-21-20(23-16-7-5-4-6-8-16)22-15-17-13-14-25(24-17)18-9-11-19(26-2)12-10-18;/h9-14,16H,3-8,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide?
1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110957013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).