1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

C23H32N4O3 — CID 111410067

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C23H32N4O3/c1-24-23(25-12-14-30-21-9-7-20(28-2)8-10-21)26-16-18-11-13-27(17-18)19-5-4-6-22(15-19)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyJVTDWJZHRMCHCW-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.77
Rot. Bonds9

About 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (PubChem CID 111410067) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
PubChem CID111410067
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C23H32N4O3/c1-24-23(25-12-14-30-21-9-7-20(28-2)8-10-21)26-16-18-11-13-27(17-18)19-5-4-6-22(15-19)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyJVTDWJZHRMCHCW-UHFFFAOYSA-N
XLogP2.77
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
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-[[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-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (CID 111410067) is 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is C/N=C(\NCCOc1ccc(OC)cc1)NCC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The InChIKey is JVTDWJZHRMCHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-23(25-12-14-30-21-9-7-20(28-2)8-10-21)26-16-18-11-13-27(17-18)19-5-4-6-22(15-19)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine has a molecular weight of 412.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111410067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).