1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide

C22H31IN6O — CID 119161993

IUPAC1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(/NC1CCCN(c2ncccn2)C1)NC1CC1(C)c1ccccc1OC.I
InChIInChI=1S/C22H30N6O.HI/c1-22(17-9-4-5-10-18(17)29-3)14-19(22)27-20(23-2)26-16-8-6-13-28(15-16)21-24-11-7-12-25-21;/h4-5,7,9-12,16,19H,6,8,13-15H2,1-3H3,(H2,23,26,27);1H
InChIKeyZOOQXWCWFKVMJD-UHFFFAOYSA-N
MW522.44 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide

1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119161993) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide
PubChem CID119161993
Molecular FormulaC22H31IN6O
Molecular Weight522.44 g/mol
Exact Mass522.16
IUPAC Name1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(/NC1CCCN(c2ncccn2)C1)NC1CC1(C)c1ccccc1OC.I
InChIInChI=1S/C22H30N6O.HI/c1-22(17-9-4-5-10-18(17)29-3)14-19(22)27-20(23-2)26-16-8-6-13-28(15-16)21-24-11-7-12-25-21;/h4-5,7,9-12,16,19H,6,8,13-15H2,1-3H3,(H2,23,26,27);1H
InChIKeyZOOQXWCWFKVMJD-UHFFFAOYSA-N
XLogP2.97
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide (CID 119161993) is 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide is C/N=C(/NC1CCCN(c2ncccn2)C1)NC1CC1(C)c1ccccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is ZOOQXWCWFKVMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-22(17-9-4-5-10-18(17)29-3)14-19(22)27-20(23-2)26-16-8-6-13-28(15-16)21-24-11-7-12-25-21;/h4-5,7,9-12,16,19H,6,8,13-15H2,1-3H3,(H2,23,26,27);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-methylcyclopropyl]-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119161993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).