1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C23H39N5O2 — CID 111784911

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccccc1OC)N1CCCC1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C23H39N5O2/c1-24-22(26-18-23(27(2)3)11-15-30-16-12-23)25-17-20(28-13-7-8-14-28)19-9-5-6-10-21(19)29-4/h5-6,9-10,20H,7-8,11-18H2,1-4H3,(H2,24,25,26)
InChIKeyNIDZNVPELWYMQJ-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.11
Rot. Bonds8

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111784911) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111784911
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccccc1OC)N1CCCC1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C23H39N5O2/c1-24-22(26-18-23(27(2)3)11-15-30-16-12-23)25-17-20(28-13-7-8-14-28)19-9-5-6-10-21(19)29-4/h5-6,9-10,20H,7-8,11-18H2,1-4H3,(H2,24,25,26)
InChIKeyNIDZNVPELWYMQJ-UHFFFAOYSA-N
XLogP2.11
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.11
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-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111783923
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029033
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322246
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[7-(dimethylamino)heptyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322399
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111605255
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642056
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392310
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111784911) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCC(c1ccccc1OC)N1CCCC1)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is NIDZNVPELWYMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-24-22(26-18-23(27(2)3)11-15-30-16-12-23)25-17-20(28-13-7-8-14-28)19-9-5-6-10-21(19)29-4/h5-6,9-10,20H,7-8,11-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 417.60 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111784911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).