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

C23H32N4O — CID 111924291

IUPAC1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCOCc1ccc(CN/C(=N\C)NC2CCN(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H32N4O/c1-4-28-17-20-9-7-19(8-10-20)15-25-23(24-3)26-21-13-14-27(16-21)22-11-5-18(2)6-12-22/h5-12,21H,4,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyDRZZAZWKIWZXIE-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.48
Rot. Bonds7

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

1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 111924291) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID111924291
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCOCc1ccc(CN/C(=N\C)NC2CCN(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H32N4O/c1-4-28-17-20-9-7-19(8-10-20)15-25-23(24-3)26-21-13-14-27(16-21)22-11-5-18(2)6-12-22/h5-12,21H,4,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyDRZZAZWKIWZXIE-UHFFFAOYSA-N
XLogP3.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
N,N-diethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111924161
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923519
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
methyl 2-methoxy-5-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111923680
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923693
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923660
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923692
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111923877
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
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 111924291) is 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is CCOCc1ccc(CN/C(=N\C)NC2CCN(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is DRZZAZWKIWZXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-28-17-20-9-7-19(8-10-20)15-25-23(24-3)26-21-13-14-27(16-21)22-11-5-18(2)6-12-22/h5-12,21H,4,13-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111924291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).