1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine

C23H38N4O3 — CID 111667368

IUPAC1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESC/N=C(\NCCCOC1CCOCC1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H38N4O3/c1-24-23(25-12-5-15-30-21-10-16-29-17-11-21)26-18-22(27-13-3-4-14-27)19-6-8-20(28-2)9-7-19/h6-9,21-22H,3-5,10-18H2,1-2H3,(H2,24,25,26)
InChIKeyNDSMKBJKVYDLKE-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.58
Rot. Bonds10

About 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111667368) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111667368
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESC/N=C(\NCCCOC1CCOCC1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H38N4O3/c1-24-23(25-12-5-15-30-21-10-16-29-17-11-21)26-18-22(27-13-3-4-14-27)19-6-8-20(28-2)9-7-19/h6-9,21-22H,3-5,10-18H2,1-2H3,(H2,24,25,26)
InChIKeyNDSMKBJKVYDLKE-UHFFFAOYSA-N
XLogP2.58
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111224285
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111223032
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 111784103
1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111795474
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111309240
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291824
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111309697
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111837786
1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine (CID 111667368) is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine is C/N=C(\NCCCOC1CCOCC1)NCC(c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is NDSMKBJKVYDLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-24-23(25-12-5-15-30-21-10-16-29-17-11-21)26-18-22(27-13-3-4-14-27)19-6-8-20(28-2)9-7-19/h6-9,21-22H,3-5,10-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111667368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).