1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C23H39N5 — CID 111393677

IUPAC1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(CN3CCCC3)cc2)NCC)C1
InChIInChI=1S/C23H39N5/c1-3-12-27-15-11-22(19-27)17-26-23(24-4-2)25-16-20-7-9-21(10-8-20)18-28-13-5-6-14-28/h7-10,22H,3-6,11-19H2,1-2H3,(H2,24,25,26)
InChIKeyBHQNVBISFBLRGX-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.07
Rot. Bonds9

About 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111393677) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111393677
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(CN3CCCC3)cc2)NCC)C1
InChIInChI=1S/C23H39N5/c1-3-12-27-15-11-22(19-27)17-26-23(24-4-2)25-16-20-7-9-21(10-8-20)18-28-13-5-6-14-28/h7-10,22H,3-6,11-19H2,1-2H3,(H2,24,25,26)
InChIKeyBHQNVBISFBLRGX-UHFFFAOYSA-N
XLogP3.07
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411487
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769074
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111412711
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111200757
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267321
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111954580

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111393677) is 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCCN1CCC(CN/C(=N/Cc2ccc(CN3CCCC3)cc2)NCC)C1.
What is the InChIKey of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is BHQNVBISFBLRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-3-12-27-15-11-22(19-27)17-26-23(24-4-2)25-16-20-7-9-21(10-8-20)18-28-13-5-6-14-28/h7-10,22H,3-6,11-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 385.60 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111393677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).