1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C20H32ClIN4 — CID 111317533

IUPAC1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(c2ccc(Cl)cc2)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H31ClN4.HI/c1-15(2)25-12-8-18(9-13-25)24-19(22-3)23-14-20(10-11-20)16-4-6-17(21)7-5-16;/h4-7,15,18H,8-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyIBIFOFLMVVBIJZ-UHFFFAOYSA-N
MW490.86 g/mol
LogP4.03
Rot. Bonds5

About 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317533) has the molecular formula C20H32ClIN4 and a molecular weight of 490.86 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111317533
Molecular FormulaC20H32ClIN4
Molecular Weight490.86 g/mol
Exact Mass490.14
IUPAC Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(c2ccc(Cl)cc2)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H31ClN4.HI/c1-15(2)25-12-8-18(9-13-25)24-19(22-3)23-14-20(10-11-20)16-4-6-17(21)7-5-16;/h4-7,15,18H,8-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyIBIFOFLMVVBIJZ-UHFFFAOYSA-N
XLogP4.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 54.03
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

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318989
1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319402
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(1-cyclopropylpyrrolidin-3-yl)-2-methylguanidine
CID 119150301
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111830397
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916052
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317976
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916053
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317686
1-cyclopropyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 110934408
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316342

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317533) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCC1(c2ccc(Cl)cc2)CC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is IBIFOFLMVVBIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4.HI/c1-15(2)25-12-8-18(9-13-25)24-19(22-3)23-14-20(10-11-20)16-4-6-17(21)7-5-16;/h4-7,15,18H,8-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 490.86 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).