1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C22H39IN4O2 — CID 111246808

IUPAC1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCOC(C)C.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-13-8-16-28-18(2)3)25-17-21(26-14-6-7-15-26)19-9-11-20(27-4)12-10-19;/h9-12,18,21H,5-8,13-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyTTXBIXJXNREHIQ-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.82
Rot. Bonds11

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111246808) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111246808
Molecular FormulaC22H39IN4O2
Molecular Weight518.48 g/mol
Exact Mass518.21
IUPAC Name1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCOC(C)C.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-13-8-16-28-18(2)3)25-17-21(26-14-6-7-15-26)19-9-11-20(27-4)12-10-19;/h9-12,18,21H,5-8,13-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyTTXBIXJXNREHIQ-UHFFFAOYSA-N
XLogP3.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246809
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291622
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111291862
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972454
methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
CID 111292071
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
CID 111309046
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111246808) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCOC(C)C.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is TTXBIXJXNREHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-13-8-16-28-18(2)3)25-17-21(26-14-6-7-15-26)19-9-11-20(27-4)12-10-19;/h9-12,18,21H,5-8,13-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111246808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).