1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C23H40N4O2 — CID 111406583

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCCCOCCOC
InChIInChI=1S/C23H40N4O2/c1-4-24-23(25-12-6-14-29-16-15-28-3)26-17-21-8-10-22(11-9-21)19-27-13-5-7-20(2)18-27/h8-11,20H,4-7,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyFULUVEOZSHFZBO-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.03
Rot. Bonds12

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111406583) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111406583
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCCCOCCOC
InChIInChI=1S/C23H40N4O2/c1-4-24-23(25-12-6-14-29-16-15-28-3)26-17-21-8-10-22(11-9-21)19-27-13-5-7-20(2)18-27/h8-11,20H,4-7,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyFULUVEOZSHFZBO-UHFFFAOYSA-N
XLogP3.03
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110976827
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973499
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110942845
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111404522
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
1-(4-ethoxybutyl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111945553
1-ethyl-3-(3-methoxypropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975953
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111239391
2-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405659
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111406583) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCCCOCCOC.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is FULUVEOZSHFZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-4-24-23(25-12-6-14-29-16-15-28-3)26-17-21-8-10-22(11-9-21)19-27-13-5-7-20(2)18-27/h8-11,20H,4-7,12-19H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 404.60 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111406583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).