1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

C19H33IN4O — CID 111179730

IUPAC1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(c1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-15(2)13-21-19(20-3)22-14-18(23-10-5-6-11-23)16-8-7-9-17(12-16)24-4;/h7-9,12,15,18H,5-6,10-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyICGOXBYVBZMEED-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.27
Rot. Bonds7

About 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179730) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179730
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(c1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-15(2)13-21-19(20-3)22-14-18(23-10-5-6-11-23)16-8-7-9-17(12-16)24-4;/h7-9,12,15,18H,5-6,10-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyICGOXBYVBZMEED-UHFFFAOYSA-N
XLogP3.27
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.27
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-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111346564
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346957
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346962
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111346605
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346689
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111347010
1-(2-butoxyethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346756
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 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179730) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)C)NCC(c1cccc(OC)c1)N1CCCC1.I.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is ICGOXBYVBZMEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-15(2)13-21-19(20-3)22-14-18(23-10-5-6-11-23)16-8-7-9-17(12-16)24-4;/h7-9,12,15,18H,5-6,10-11,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).