1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C21H34N4O — CID 111138481

IUPAC1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCCO1
InChIInChI=1S/C21H34N4O/c1-2-22-21(24-16-20-7-6-14-26-20)23-15-18-8-10-19(11-9-18)17-25-12-4-3-5-13-25/h8-11,20H,2-7,12-17H2,1H3,(H2,22,23,24)
InChIKeyRWBJXJDXTUMAOM-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.91
Rot. Bonds7

About 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111138481) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111138481
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCCO1
InChIInChI=1S/C21H34N4O/c1-2-22-21(24-16-20-7-6-14-26-20)23-15-18-8-10-19(11-9-18)17-25-12-4-3-5-13-25/h8-11,20H,2-7,12-17H2,1H3,(H2,22,23,24)
InChIKeyRWBJXJDXTUMAOM-UHFFFAOYSA-N
XLogP2.91
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.91
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

1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138571
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139274
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137795
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411751
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411487
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139622
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111138481) is 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCCO1.
What is the InChIKey of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is RWBJXJDXTUMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-2-22-21(24-16-20-7-6-14-26-20)23-15-18-8-10-19(11-9-18)17-25-12-4-3-5-13-25/h8-11,20H,2-7,12-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111138481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).