2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C23H33IN4O — CID 111086892

IUPAC2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2CCN(CCc3ccccc3)C2)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-18(2)28-22-10-8-21(9-11-22)26-23(24)25-16-20-13-15-27(17-20)14-12-19-6-4-3-5-7-19;/h3-11,18,20H,12-17H2,1-2H3,(H3,24,25,26);1H
InChIKeyRLJPRHGMVRYYJW-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.38
Rot. Bonds8

About 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111086892) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111086892
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC Name2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2CCN(CCc3ccccc3)C2)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-18(2)28-22-10-8-21(9-11-22)26-23(24)25-16-20-13-15-27(17-20)14-12-19-6-4-3-5-7-19;/h3-11,18,20H,12-17H2,1-2H3,(H3,24,25,26);1H
InChIKeyRLJPRHGMVRYYJW-UHFFFAOYSA-N
XLogP4.38
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
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-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086827
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111065669
1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086847
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086899
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110911444
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 111858324
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342
1-cyclopropyl-1-methyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110030695
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808318

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111086892) is 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CC2CCN(CCc3ccccc3)C2)cc1.I.
What is the InChIKey of 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is RLJPRHGMVRYYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-18(2)28-22-10-8-21(9-11-22)26-23(24)25-16-20-13-15-27(17-20)14-12-19-6-4-3-5-7-19;/h3-11,18,20H,12-17H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 508.45 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 2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111086892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).