1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C18H31IN4O — CID 111085998

IUPAC1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-14-6-8-16(9-7-14)17(22-10-4-5-11-22)12-20-18(19)21-15(2)13-23-3;/h6-9,15,17H,4-5,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeySNQXYVPZGQAHQR-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.69
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111085998) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111085998
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-14-6-8-16(9-7-14)17(22-10-4-5-11-22)12-20-18(19)21-15(2)13-23-3;/h6-9,15,17H,4-5,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeySNQXYVPZGQAHQR-UHFFFAOYSA-N
XLogP2.69
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxypropan-2-yl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029818
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054506
1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111094332
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111074176
1-cyclopropyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110926110
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085938
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054784
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111054785
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111085971
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027173

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111085998) is 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CC(c1ccc(C)cc1)N1CCCC1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is SNQXYVPZGQAHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-14-6-8-16(9-7-14)17(22-10-4-5-11-22)12-20-18(19)21-15(2)13-23-3;/h6-9,15,17H,4-5,10-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111085998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).