1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine

C23H32N4O3 — CID 111092638

IUPAC1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC2CCN(c3ccccc3OC)C2)c1
InChIInChI=1S/C23H32N4O3/c1-4-29-18-10-11-21(30-5-2)19(14-18)26-23(24)25-15-17-12-13-27(16-17)20-8-6-7-9-22(20)28-3/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H3,24,25,26)
InChIKeyKEEAPDSXYZAQME-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.75
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine

1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111092638) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111092638
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC2CCN(c3ccccc3OC)C2)c1
InChIInChI=1S/C23H32N4O3/c1-4-29-18-10-11-21(30-5-2)19(14-18)26-23(24)25-15-17-12-13-27(16-17)20-8-6-7-9-22(20)28-3/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H3,24,25,26)
InChIKeyKEEAPDSXYZAQME-UHFFFAOYSA-N
XLogP3.75
TPSA81.34 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 ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine
CID 111094778
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
CID 110018405
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111805788
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462526
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111092631
ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164339
1-(2-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 75419855

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (CID 111092638) is 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CC2CCN(c3ccccc3OC)C2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is KEEAPDSXYZAQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-29-18-10-11-21(30-5-2)19(14-18)26-23(24)25-15-17-12-13-27(16-17)20-8-6-7-9-22(20)28-3/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H3,24,25,26).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 412.53 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111092638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).