2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C23H40IN5O — CID 111785056

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-24-22(26-19-23(27(2)3)12-16-29-17-13-23)25-18-21(28-14-8-9-15-28)20-10-6-5-7-11-20;/h5-7,10-11,21H,4,8-9,12-19H2,1-3H3,(H2,24,25,26);1H
InChIKeyLGPOVNIYLJQBBF-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.11
Rot. Bonds8

About 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111785056) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111785056
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-24-22(26-19-23(27(2)3)12-16-29-17-13-23)25-18-21(28-14-8-9-15-28)20-10-6-5-7-11-20;/h5-7,10-11,21H,4,8-9,12-19H2,1-3H3,(H2,24,25,26);1H
InChIKeyLGPOVNIYLJQBBF-UHFFFAOYSA-N
XLogP3.11
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326271
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834301
1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393630
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326789
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827027
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111837782
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515193
1-[[[ethylamino-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570109
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111785581
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111837598
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111007097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111785056) is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCOCC1)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is LGPOVNIYLJQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-4-24-22(26-19-23(27(2)3)12-16-29-17-13-23)25-18-21(28-14-8-9-15-28)20-10-6-5-7-11-20;/h5-7,10-11,21H,4,8-9,12-19H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111785056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).