1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide

C21H31IN6 — CID 119162401

IUPAC1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(/NC1CCCN(c2cnn(C)c2)C1)NC1CC1Cc1ccccc1.I
InChIInChI=1S/C21H30N6.HI/c1-22-21(25-20-12-17(20)11-16-7-4-3-5-8-16)24-18-9-6-10-27(14-18)19-13-23-26(2)15-19;/h3-5,7-8,13,15,17-18,20H,6,9-12,14H2,1-2H3,(H2,22,24,25);1H
InChIKeyJWCBKLSATGKYKH-UHFFFAOYSA-N
MW494.43 g/mol
LogP2.80
Rot. Bonds5

About 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide

1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide (PubChem CID 119162401) has the molecular formula C21H31IN6 and a molecular weight of 494.43 g/mol. Its IUPAC name is 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
PubChem CID119162401
Molecular FormulaC21H31IN6
Molecular Weight494.43 g/mol
Exact Mass494.17
IUPAC Name1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(/NC1CCCN(c2cnn(C)c2)C1)NC1CC1Cc1ccccc1.I
InChIInChI=1S/C21H30N6.HI/c1-22-21(25-20-12-17(20)11-16-7-4-3-5-8-16)24-18-9-6-10-27(14-18)19-13-23-26(2)15-19;/h3-5,7-8,13,15,17-18,20H,6,9-12,14H2,1-2H3,(H2,22,24,25);1H
InChIKeyJWCBKLSATGKYKH-UHFFFAOYSA-N
XLogP2.80
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.80
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

2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119155256
1-(2-benzylcyclopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 119146210
1-cyclobutyl-2-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 119154152
2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395482
2-methyl-1-(2-methylcyclopropyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910586
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 111995821
3-(1-methylpyrazol-4-yl)-N-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]propanamide
CID 124590228
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111995448
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 119159867
N-(2-benzylcyclopropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138382
1-(2-benzylcyclopropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119141847
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 119159858

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide (CID 119162401) is 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide is C/N=C(/NC1CCCN(c2cnn(C)c2)C1)NC1CC1Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?
The InChIKey is JWCBKLSATGKYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.HI/c1-22-21(25-20-12-17(20)11-16-7-4-3-5-8-16)24-18-9-6-10-27(14-18)19-13-23-26(2)15-19;/h3-5,7-8,13,15,17-18,20H,6,9-12,14H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?
1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide has a molecular weight of 494.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 119162401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).