2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide

C17H27IN4 — CID 110981972

IUPAC2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C17H26N4.HI/c1-3-11-19-17(18-2)20-14-16(21-12-7-8-13-21)15-9-5-4-6-10-15;/h3-6,9-10,16H,1,7-8,11-14H2,2H3,(H2,18,19,20);1H
InChIKeyGJMUCQZPKFIAFF-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.79
Rot. Bonds6

About 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981972) has the molecular formula C17H27IN4 and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981972
Molecular FormulaC17H27IN4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC Name2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C17H26N4.HI/c1-3-11-19-17(18-2)20-14-16(21-12-7-8-13-21)15-9-5-4-6-10-15;/h3-6,9-10,16H,1,7-8,11-14H2,2H3,(H2,18,19,20);1H
InChIKeyGJMUCQZPKFIAFF-UHFFFAOYSA-N
XLogP2.79
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.79
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981921
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326596
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111607521
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326028
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111326118
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326893
2-cyclopentyl-N-[2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111325741
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide (CID 110981972) is 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GJMUCQZPKFIAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.HI/c1-3-11-19-17(18-2)20-14-16(21-12-7-8-13-21)15-9-5-4-6-10-15;/h3-6,9-10,16H,1,7-8,11-14H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 414.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).