1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

C22H30ClIN4O2 — CID 111094823

IUPAC1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC2CCN(c3cc(Cl)ccc3C)C2)cc1OC.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-15-4-6-18(23)11-19(15)27-9-8-17(14-27)13-26-22(24)25-12-16-5-7-20(28-2)21(10-16)29-3;/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H3,24,25,26);1H
InChIKeyYEGRXIRTCCXGLF-UHFFFAOYSA-N
MW544.87 g/mol
LogP4.21
Rot. Bonds7

About 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111094823) has the molecular formula C22H30ClIN4O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111094823
Molecular FormulaC22H30ClIN4O2
Molecular Weight544.87 g/mol
Exact Mass544.11
IUPAC Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC2CCN(c3cc(Cl)ccc3C)C2)cc1OC.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-15-4-6-18(23)11-19(15)27-9-8-17(14-27)13-26-22(24)25-12-16-5-7-20(28-2)21(10-16)29-3;/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H3,24,25,26);1H
InChIKeyYEGRXIRTCCXGLF-UHFFFAOYSA-N
XLogP4.21
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 54.21
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

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine
CID 111094778
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805911
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237042
1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052075

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111094823) is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC2CCN(c3cc(Cl)ccc3C)C2)cc1OC.I.
What is the InChIKey of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YEGRXIRTCCXGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2.HI/c1-15-4-6-18(23)11-19(15)27-9-8-17(14-27)13-26-22(24)25-12-16-5-7-20(28-2)21(10-16)29-3;/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 544.87 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111094823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).