1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H35IN4O — CID 111393554

IUPAC1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C24H34N4O.HI/c1-19(22-8-4-5-9-23(22)29-3)16-26-24(25-2)27-17-20-10-12-21(13-11-20)18-28-14-6-7-15-28;/h4-5,8-13,19H,6-7,14-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyXRESQKLTAOBHAG-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.38
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393554) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111393554
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C24H34N4O.HI/c1-19(22-8-4-5-9-23(22)29-3)16-26-24(25-2)27-17-20-10-12-21(13-11-20)18-28-14-6-7-15-28;/h4-5,8-13,19H,6-7,14-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyXRESQKLTAOBHAG-UHFFFAOYSA-N
XLogP4.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.38
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-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393555
2-methyl-1-(2-phenylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111343113
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394107
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179155
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111215892
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
1-[(3-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111876220
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871047
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393554) is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCC(C)c1ccccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XRESQKLTAOBHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-19(22-8-4-5-9-23(22)29-3)16-26-24(25-2)27-17-20-10-12-21(13-11-20)18-28-14-6-7-15-28;/h4-5,8-13,19H,6-7,14-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).