1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine

C25H43N5O2 — CID 111260635

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NCC1CCCN1CC
InChIInChI=1S/C25H43N5O2/c1-4-26-25(28-20-23-9-7-13-30(23)5-2)27-19-21-8-6-10-24(18-21)32-17-14-29(3)22-11-15-31-16-12-22/h6,8,10,18,22-23H,4-5,7,9,11-17,19-20H2,1-3H3,(H2,26,27,28)
InChIKeyXTWIPOLBRVBQDE-UHFFFAOYSA-N
MW445.65 g/mol
LogP2.72
Rot. Bonds11

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine (PubChem CID 111260635) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
PubChem CID111260635
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NCC1CCCN1CC
InChIInChI=1S/C25H43N5O2/c1-4-26-25(28-20-23-9-7-13-30(23)5-2)27-19-21-8-6-10-24(18-21)32-17-14-29(3)22-11-15-31-16-12-22/h6,8,10,18,22-23H,4-5,7,9,11-17,19-20H2,1-3H3,(H2,26,27,28)
InChIKeyXTWIPOLBRVBQDE-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.72
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-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110966697
1-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-pentylguanidine
CID 111130334
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111876667
1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111203272
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984863
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111099549
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111099556
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111262013
1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine (CID 111260635) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The InChIKey is XTWIPOLBRVBQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-4-26-25(28-20-23-9-7-13-30(23)5-2)27-19-21-8-6-10-24(18-21)32-17-14-29(3)22-11-15-31-16-12-22/h6,8,10,18,22-23H,4-5,7,9,11-17,19-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine has a molecular weight of 445.65 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111260635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).