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

C23H39N5O2 — CID 111783923

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N1CCCC1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C23H39N5O2/c1-24-22(26-18-23(27(2)3)11-15-30-16-12-23)25-17-21(28-13-5-6-14-28)19-7-9-20(29-4)10-8-19/h7-10,21H,5-6,11-18H2,1-4H3,(H2,24,25,26)
InChIKeyUDMGVDCTSUDJQX-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.11
Rot. Bonds8

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

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111783923) 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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111783923
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N1CCCC1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C23H39N5O2/c1-24-22(26-18-23(27(2)3)11-15-30-16-12-23)25-17-21(28-13-5-6-14-28)19-7-9-20(29-4)10-8-19/h7-10,21H,5-6,11-18H2,1-4H3,(H2,24,25,26)
InChIKeyUDMGVDCTSUDJQX-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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111837638
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111784911
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111830180
1-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572145
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515106
1-[[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571504
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111309658
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111837652
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111781413
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111309834
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111007100
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111783923) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCC(c1ccc(OC)cc1)N1CCCC1)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is UDMGVDCTSUDJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-24-22(26-18-23(27(2)3)11-15-30-16-12-23)25-17-21(28-13-5-6-14-28)19-7-9-20(29-4)10-8-19/h7-10,21H,5-6,11-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111783923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).