1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

C21H28N4O — CID 111086827

IUPAC1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CC2CCN(CCc3ccccc3)C2)c1
InChIInChI=1S/C21H28N4O/c1-26-20-9-5-8-19(14-20)24-21(22)23-15-18-11-13-25(16-18)12-10-17-6-3-2-4-7-17/h2-9,14,18H,10-13,15-16H2,1H3,(H3,22,23,24)
InChIKeyAKIHUOZGEREFAM-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.99
Rot. Bonds7

About 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111086827) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111086827
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CC2CCN(CCc3ccccc3)C2)c1
InChIInChI=1S/C21H28N4O/c1-26-20-9-5-8-19(14-20)24-21(22)23-15-18-11-13-25(16-18)12-10-17-6-3-2-4-7-17/h2-9,14,18H,10-13,15-16H2,1H3,(H3,22,23,24)
InChIKeyAKIHUOZGEREFAM-UHFFFAOYSA-N
XLogP2.99
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.99
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'}

Analyze 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111086892
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
N'-(3-methoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886956
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110911444
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111092718
1-cyclopropyl-1-methyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110030695
1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056904
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111086827) is 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is COc1cccc(N/C(N)=N/CC2CCN(CCc3ccccc3)C2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is AKIHUOZGEREFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-26-20-9-5-8-19(14-20)24-21(22)23-15-18-11-13-25(16-18)12-10-17-6-3-2-4-7-17/h2-9,14,18H,10-13,15-16H2,1H3,(H3,22,23,24).
What are the key properties of 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111086827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).