1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C22H31IN4O3 — CID 111027173

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccc(OC)c(OC)c2)N2CCCC2)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-27-18-9-6-16(7-10-18)19(26-12-4-5-13-26)15-24-22(23)25-17-8-11-20(28-2)21(14-17)29-3;/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H3,23,24,25);1H
InChIKeyYDHHWEDDVFSFQC-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.89
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111027173) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111027173
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccc(OC)c(OC)c2)N2CCCC2)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-27-18-9-6-16(7-10-18)19(26-12-4-5-13-26)15-24-22(23)25-17-8-11-20(28-2)21(14-17)29-3;/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H3,23,24,25);1H
InChIKeyYDHHWEDDVFSFQC-UHFFFAOYSA-N
XLogP3.89
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085938
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111087065
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111027803
1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055123
1-[2-(4-methoxyphenyl)ethyl]-2-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 52500269
1-(4-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111096010
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028054
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111030435
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925124
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027191

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111027173) is 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is COc1ccc(C(C/N=C(\N)Nc2ccc(OC)c(OC)c2)N2CCCC2)cc1.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is YDHHWEDDVFSFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-27-18-9-6-16(7-10-18)19(26-12-4-5-13-26)15-24-22(23)25-17-8-11-20(28-2)21(14-17)29-3;/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111027173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).