1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H28IN5O — CID 111354805

IUPAC1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCn1nccc1C/N=C(\NCCc1ccco1)NC1CCCCC1.I
InChIInChI=1S/C18H27N5O.HI/c1-23-16(9-12-21-23)14-20-18(22-15-6-3-2-4-7-15)19-11-10-17-8-5-13-24-17;/h5,8-9,12-13,15H,2-4,6-7,10-11,14H2,1H3,(H2,19,20,22);1H
InChIKeyRMAZHJMLIWKSEC-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.24
Rot. Bonds6

About 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111354805) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111354805
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCn1nccc1C/N=C(\NCCc1ccco1)NC1CCCCC1.I
InChIInChI=1S/C18H27N5O.HI/c1-23-16(9-12-21-23)14-20-18(22-15-6-3-2-4-7-15)19-11-10-17-8-5-13-24-17;/h5,8-9,12-13,15H,2-4,6-7,10-11,14H2,1H3,(H2,19,20,22);1H
InChIKeyRMAZHJMLIWKSEC-UHFFFAOYSA-N
XLogP3.24
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.24
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-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine;hydroiodide
CID 110051127
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111355238
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111907542
1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751431
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine
CID 110051888
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494009
1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111751432
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111354808
1-cyclohexyl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353446

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111354805) is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is Cn1nccc1C/N=C(\NCCc1ccco1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RMAZHJMLIWKSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-23-16(9-12-21-23)14-20-18(22-15-6-3-2-4-7-15)19-11-10-17-8-5-13-24-17;/h5,8-9,12-13,15H,2-4,6-7,10-11,14H2,1H3,(H2,19,20,22);1H.
What are the key properties of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111354805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).