1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C25H36N4O3 — CID 111346573

IUPAC1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OCCOC)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C25H36N4O3/c1-26-25(27-18-20-8-6-11-23(16-20)32-15-14-30-2)28-19-24(29-12-4-5-13-29)21-9-7-10-22(17-21)31-3/h6-11,16-17,24H,4-5,12-15,18-19H2,1-3H3,(H2,26,27,28)
InChIKeyNWIVDXJCTSAETA-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.22
Rot. Bonds11

About 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111346573) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111346573
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OCCOC)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C25H36N4O3/c1-26-25(27-18-20-8-6-11-23(16-20)32-15-14-30-2)28-19-24(29-12-4-5-13-29)21-9-7-10-22(17-21)31-3/h6-11,16-17,24H,4-5,12-15,18-19H2,1-3H3,(H2,26,27,28)
InChIKeyNWIVDXJCTSAETA-UHFFFAOYSA-N
XLogP3.22
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.22
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-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011857
N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111346692
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111347186
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291994
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111346715
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308704
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111250729
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111346570

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111346573) is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCc1cccc(OCCOC)c1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is NWIVDXJCTSAETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-26-25(27-18-20-8-6-11-23(16-20)32-15-14-30-2)28-19-24(29-12-4-5-13-29)21-9-7-10-22(17-21)31-3/h6-11,16-17,24H,4-5,12-15,18-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 440.59 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111346573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).