1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

C23H32N4O2 — CID 111923519

IUPAC1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C23H32N4O2/c1-18-4-8-21(9-5-18)27-13-12-20(17-27)26-23(24-2)25-16-19-6-10-22(11-7-19)29-15-14-28-3/h4-11,20H,12-17H2,1-3H3,(H2,24,25,26)
InChIKeyTWMJWUGNAMSELC-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.96
Rot. Bonds8

About 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 111923519) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID111923519
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C23H32N4O2/c1-18-4-8-21(9-5-18)27-13-12-20(17-27)26-23(24-2)25-16-19-6-10-22(11-7-19)29-15-14-28-3/h4-11,20H,12-17H2,1-3H3,(H2,24,25,26)
InChIKeyTWMJWUGNAMSELC-UHFFFAOYSA-N
XLogP2.96
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923693
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923692
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924291
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111921509
N,N-diethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111924161
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842
methyl 2-methoxy-5-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111923680
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910230
N-ethyl-3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923467
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 111923519) is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1ccc(OCCOC)cc1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is TWMJWUGNAMSELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-18-4-8-21(9-5-18)27-13-12-20(17-27)26-23(24-2)25-16-19-6-10-22(11-7-19)29-15-14-28-3/h4-11,20H,12-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111923519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).