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

C22H30N4O2 — CID 111005533

IUPAC1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C22H30N4O2/c1-23-22(24-12-14-28-20-8-4-3-5-9-20)25-16-18-11-13-26(17-18)19-7-6-10-21(15-19)27-2/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyIEZJMIBDYLZTHW-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.77
Rot. Bonds8

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

1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111005533) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
PubChem CID111005533
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C22H30N4O2/c1-23-22(24-12-14-28-20-8-4-3-5-9-20)25-16-18-11-13-26(17-18)19-7-6-10-21(15-19)27-2/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyIEZJMIBDYLZTHW-UHFFFAOYSA-N
XLogP2.77
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111410067
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111404379
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400685
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178720
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627440
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111092744
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (CID 111005533) is 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine is C/N=C(\NCCOc1ccccc1)NCC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is IEZJMIBDYLZTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-23-22(24-12-14-28-20-8-4-3-5-9-20)25-16-18-11-13-26(17-18)19-7-6-10-21(15-19)27-2/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).