2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C20H33IN4 — CID 111961940

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCCC1C)NC1CC1C.I
InChIInChI=1S/C20H32N4.HI/c1-15-12-19(15)23-20(21-3)22-13-17-9-4-5-10-18(17)14-24-11-7-6-8-16(24)2;/h4-5,9-10,15-16,19H,6-8,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyMFBCWLKRENCZPK-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111961940) has the molecular formula C20H33IN4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111961940
Molecular FormulaC20H33IN4
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCCC1C)NC1CC1C.I
InChIInChI=1S/C20H32N4.HI/c1-15-12-19(15)23-20(21-3)22-13-17-9-4-5-10-18(17)14-24-11-7-6-8-16(24)2;/h4-5,9-10,15-16,19H,6-8,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyMFBCWLKRENCZPK-UHFFFAOYSA-N
XLogP3.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111868524
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344553
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109437532
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524112
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873874
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873875
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111391517
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962948
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960956
2-methyl-1-(2-methylcyclopropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370782
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111625845
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961029

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111961940) is 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN1CCCCC1C)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MFBCWLKRENCZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4.HI/c1-15-12-19(15)23-20(21-3)22-13-17-9-4-5-10-18(17)14-24-11-7-6-8-16(24)2;/h4-5,9-10,15-16,19H,6-8,11-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 456.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111961940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).