1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C18H28ClIN4 — CID 111357587

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H27ClN4.HI/c1-20-18(21-9-7-14-3-2-4-16(19)11-14)22-12-15-8-10-23(13-15)17-5-6-17;/h2-4,11,15,17H,5-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyOXTLVBXSUHLLSN-UHFFFAOYSA-N
MW462.81 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111357587) has the molecular formula C18H28ClIN4 and a molecular weight of 462.81 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111357587
Molecular FormulaC18H28ClIN4
Molecular Weight462.81 g/mol
Exact Mass462.10
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H27ClN4.HI/c1-20-18(21-9-7-14-3-2-4-16(19)11-14)22-12-15-8-10-23(13-15)17-5-6-17;/h2-4,11,15,17H,5-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyOXTLVBXSUHLLSN-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 53.15
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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111358637
1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111358442
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111358638
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-[(3-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111305605
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549463
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863922
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250385
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549464
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845664
1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110986775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111357587) is 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(Cl)c1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OXTLVBXSUHLLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4.HI/c1-20-18(21-9-7-14-3-2-4-16(19)11-14)22-12-15-8-10-23(13-15)17-5-6-17;/h2-4,11,15,17H,5-10,12-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 462.81 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111357587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).