1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

C19H30ClIN4 — CID 110991508

IUPAC1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cc(Cl)ccc2C)C1)NC1CCCC1.I
InChIInChI=1S/C19H29ClN4.HI/c1-14-7-8-16(20)11-18(14)24-10-9-15(13-24)12-22-19(21-2)23-17-5-3-4-6-17;/h7-8,11,15,17H,3-6,9-10,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeySTEOJCMNPKUPMJ-UHFFFAOYSA-N
MW476.83 g/mol
LogP4.20
Rot. Bonds4

About 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (PubChem CID 110991508) has the molecular formula C19H30ClIN4 and a molecular weight of 476.83 g/mol. Its IUPAC name is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
PubChem CID110991508
Molecular FormulaC19H30ClIN4
Molecular Weight476.83 g/mol
Exact Mass476.12
IUPAC Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cc(Cl)ccc2C)C1)NC1CCCC1.I
InChIInChI=1S/C19H29ClN4.HI/c1-14-7-8-16(20)11-18(14)24-10-9-15(13-24)12-22-19(21-2)23-17-5-3-4-6-17;/h7-8,11,15,17H,3-6,9-10,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeySTEOJCMNPKUPMJ-UHFFFAOYSA-N
XLogP4.20
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.83
LogP ≤ 54.20
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-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345695
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237042
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
1-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111595468
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine
CID 111094788
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207299
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (CID 110991508) is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCN(c2cc(Cl)ccc2C)C1)NC1CCCC1.I.
What is the InChIKey of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The InChIKey is STEOJCMNPKUPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4.HI/c1-14-7-8-16(20)11-18(14)24-10-9-15(13-24)12-22-19(21-2)23-17-5-3-4-6-17;/h7-8,11,15,17H,3-6,9-10,12-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide has a molecular weight of 476.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110991508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).