1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

C18H29IN4 — CID 111263084

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NC1CC1c1ccccc1.I
InChIInChI=1S/C18H28N4.HI/c1-3-22-11-7-10-15(22)13-20-18(19-2)21-17-12-16(17)14-8-5-4-6-9-14;/h4-6,8-9,15-17H,3,7,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyXBTKVJIBKOYGSW-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.81
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (PubChem CID 111263084) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
PubChem CID111263084
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NC1CC1c1ccccc1.I
InChIInChI=1S/C18H28N4.HI/c1-3-22-11-7-10-15(22)13-20-18(19-2)21-17-12-16(17)14-8-5-4-6-9-14;/h4-6,8-9,15-17H,3,7,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyXBTKVJIBKOYGSW-UHFFFAOYSA-N
XLogP2.81
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.81
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-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylcyclopropyl)guanidine
CID 111262495
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046131
1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110986584
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111325579
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111261853
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 111321564
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (CID 111263084) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NC1CC1c1ccccc1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The InChIKey is XBTKVJIBKOYGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.HI/c1-3-22-11-7-10-15(22)13-20-18(19-2)21-17-12-16(17)14-8-5-4-6-9-14;/h4-6,8-9,15-17H,3,7,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111263084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).