1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine

C23H32N4O2 — CID 111032722

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C23H32N4O2/c1-3-27-13-7-10-20(27)16-26-23(24)25-15-19-11-12-21(22(14-19)28-2)29-17-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,20H,3,7,10,13,15-17H2,1-2H3,(H3,24,25,26)
InChIKeyYQOAYQUPJUSYBC-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.16
Rot. Bonds9

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine (PubChem CID 111032722) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
PubChem CID111032722
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C23H32N4O2/c1-3-27-13-7-10-20(27)16-26-23(24)25-15-19-11-12-21(22(14-19)28-2)29-17-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,20H,3,7,10,13,15-17H2,1-2H3,(H3,24,25,26)
InChIKeyYQOAYQUPJUSYBC-UHFFFAOYSA-N
XLogP3.16
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053718
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine (CID 111032722) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine?
The InChIKey is YQOAYQUPJUSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-27-13-7-10-20(27)16-26-23(24)25-15-19-11-12-21(22(14-19)28-2)29-17-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,20H,3,7,10,13,15-17H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111032722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).